1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(6-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-methylpyrazole-5-carboxylic acid;2-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine;hydrochloride

C55H56BrClFN17O8S3 — CID 162190525

IUPAC1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(6-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-methylpyrazole-5-carboxylic acid;2-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine;hydrochloride
SMILESCc1nc(-c2cnn(C)c2C(=O)CO)sc1Br.Cc1nc(-c2cnn(C)c2C(=O)O)c(C)s1.Cc1nc(-c2cnn(C)c2C(=O)O)sc1C1CC1.Cl.Cn1ncc(-c2cccc(C#N)n2)c1C(=O)O.NC1CCn2nc(-c3cccc(F)c3)nc2C1
InChIInChI=1S/C12H13FN4.C12H13N3O2S.C11H8N4O2.C10H10BrN3O2S.C10H11N3O2S.ClH/c13-9-3-1-2-8(6-9)12-15-11-7-10(14)4-5-17(11)16-12;1-6-10(7-3-4-7)18-11(14-6)8-5-13-15(2)9(8)12(16)17;1-15-10(11(16)17)8(6-13-15)9-4-2-3-7(5-12)14-9;1-5-9(11)17-10(13-5)6-3-12-14(2)8(6)7(16)4-15;1-5-8(12-6(2)16-5)7-4-11-13(3)9(7)10(14)15;/h1-3,6,10H,4-5,7,14H2;5,7H,3-4H2,1-2H3,(H,16,17);2-4,6H,1H3,(H,16,17);3,15H,4H2,1-2H3;4H,1-3H3,(H,14,15);1H
InChIKeyHIENCHSCNVVWOU-UHFFFAOYSA-N
MW1313.72 g/mol
LogP8.91
Rot. Bonds11

About 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(6-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-methylpyrazole-5-carboxylic acid;2-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine;hydrochloride

1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(6-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-methylpyrazole-5-carboxylic acid;2-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine;hydrochloride (PubChem CID 162190525) has the molecular formula C55H56BrClFN17O8S3 and a molecular weight of 1313.72 g/mol. Its IUPAC name is 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(6-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-methylpyrazole-5-carboxylic acid;2-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine;hydrochloride.

Molecular Properties

Compound Name1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(6-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-methylpyrazole-5-carboxylic acid;2-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine;hydrochloride
PubChem CID162190525
Molecular FormulaC55H56BrClFN17O8S3
Molecular Weight1313.72 g/mol
Exact Mass1311.25
IUPAC Name1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(6-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-methylpyrazole-5-carboxylic acid;2-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine;hydrochloride
SMILESCc1nc(-c2cnn(C)c2C(=O)CO)sc1Br.Cc1nc(-c2cnn(C)c2C(=O)O)c(C)s1.Cc1nc(-c2cnn(C)c2C(=O)O)sc1C1CC1.Cl.Cn1ncc(-c2cccc(C#N)n2)c1C(=O)O.NC1CCn2nc(-c3cccc(F)c3)nc2C1
InChIInChI=1S/C12H13FN4.C12H13N3O2S.C11H8N4O2.C10H10BrN3O2S.C10H11N3O2S.ClH/c13-9-3-1-2-8(6-9)12-15-11-7-10(14)4-5-17(11)16-12;1-6-10(7-3-4-7)18-11(14-6)8-5-13-15(2)9(8)12(16)17;1-15-10(11(16)17)8(6-13-15)9-4-2-3-7(5-12)14-9;1-5-9(11)17-10(13-5)6-3-12-14(2)8(6)7(16)4-15;1-5-8(12-6(2)16-5)7-4-11-13(3)9(7)10(14)15;/h1-3,6,10H,4-5,7,14H2;5,7H,3-4H2,1-2H3,(H,16,17);2-4,6H,1H3,(H,16,17);3,15H,4H2,1-2H3;4H,1-3H3,(H,14,15);1H
InChIKeyHIENCHSCNVVWOU-UHFFFAOYSA-N
XLogP8.91
TPSA352.56 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds11
Heavy Atoms86
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001313.72
LogP ≤ 58.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Analyze 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(6-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-methylpyrazole-5-carboxylic acid;2-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(6-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-methylpyrazole-5-carboxylic acid;2-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine;hydrochloride?
The IUPAC name of 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(6-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-methylpyrazole-5-carboxylic acid;2-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine;hydrochloride (CID 162190525) is 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(6-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-methylpyrazole-5-carboxylic acid;2-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine;hydrochloride.
What is the SMILES notation for 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(6-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-methylpyrazole-5-carboxylic acid;2-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine;hydrochloride?
The canonical SMILES for 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(6-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-methylpyrazole-5-carboxylic acid;2-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine;hydrochloride is Cc1nc(-c2cnn(C)c2C(=O)CO)sc1Br.Cc1nc(-c2cnn(C)c2C(=O)O)c(C)s1.Cc1nc(-c2cnn(C)c2C(=O)O)sc1C1CC1.Cl.Cn1ncc(-c2cccc(C#N)n2)c1C(=O)O.NC1CCn2nc(-c3cccc(F)c3)nc2C1.
What is the InChIKey of 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(6-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-methylpyrazole-5-carboxylic acid;2-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine;hydrochloride?
The InChIKey is HIENCHSCNVVWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4.C12H13N3O2S.C11H8N4O2.C10H10BrN3O2S.C10H11N3O2S.ClH/c13-9-3-1-2-8(6-9)12-15-11-7-10(14)4-5-17(11)16-12;1-6-10(7-3-4-7)18-11(14-6)8-5-13-15(2)9(8)12(16)17;1-15-10(11(16)17)8(6-13-15)9-4-2-3-7(5-12)14-9;1-5-9(11)17-10(13-5)6-3-12-14(2)8(6)7(16)4-15;1-5-8(12-6(2)16-5)7-4-11-13(3)9(7)10(14)15;/h1-3,6,10H,4-5,7,14H2;5,7H,3-4H2,1-2H3,(H,16,17);2-4,6H,1H3,(H,16,17);3,15H,4H2,1-2H3;4H,1-3H3,(H,14,15);1H.
What are the key properties of 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(6-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-methylpyrazole-5-carboxylic acid;2-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine;hydrochloride?
1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(6-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-methylpyrazole-5-carboxylic acid;2-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine;hydrochloride has a molecular weight of 1313.72 g/mol, XLogP of 8.91, 11 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(6-cyano-2-pyridinyl)-1-methylpyrazole-5-carboxylic acid;4-(5-cyclopropyl-4-methyl-1,3-thiazol-2-yl)-1-methylpyrazole-5-carboxylic acid;4-(2,5-dimethyl-1,3-thiazol-4-yl)-1-methylpyrazole-5-carboxylic acid;2-(3-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-7-amine;hydrochloride is sourced from PubChem (CID 162190525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).