(5R,6R,7S)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C18H22N8O3S — CID 136810464

IUPAC(5R,6R,7S)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1nn(C)cc1[C@@H]1[C@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)[C@@H](C)Nc2ncnn21
InChIInChI=1S/C18H22N8O3S/c1-10-14(8-25(3)24-10)16-15(11(2)22-18-20-9-21-26(16)18)17(27)23-12-4-6-13(7-5-12)30(19,28)29/h4-9,11,15-16H,1-3H3,(H,23,27)(H2,19,28,29)(H,20,21,22)/t11-,15-,16-/m1/s1
InChIKeyPMQMYTKXFOJWFH-HFBAOOFYSA-N
MW430.49 g/mol
LogP0.63
Rot. Bonds4

About (5R,6R,7S)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(5R,6R,7S)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136810464) has the molecular formula C18H22N8O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is (5R,6R,7S)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(5R,6R,7S)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136810464
Molecular FormulaC18H22N8O3S
Molecular Weight430.49 g/mol
Exact Mass430.15
IUPAC Name(5R,6R,7S)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1nn(C)cc1[C@@H]1[C@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)[C@@H](C)Nc2ncnn21
InChIInChI=1S/C18H22N8O3S/c1-10-14(8-25(3)24-10)16-15(11(2)22-18-20-9-21-26(16)18)17(27)23-12-4-6-13(7-5-12)30(19,28)29/h4-9,11,15-16H,1-3H3,(H,23,27)(H2,19,28,29)(H,20,21,22)/t11-,15-,16-/m1/s1
InChIKeyPMQMYTKXFOJWFH-HFBAOOFYSA-N
XLogP0.63
TPSA149.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (5R,6R,7S)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (5R,6R,7S)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136810464) is (5R,6R,7S)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (5R,6R,7S)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (5R,6R,7S)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is Cc1nn(C)cc1[C@@H]1[C@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)[C@@H](C)Nc2ncnn21.
What is the InChIKey of (5R,6R,7S)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is PMQMYTKXFOJWFH-HFBAOOFYSA-N. The full InChI is InChI=1S/C18H22N8O3S/c1-10-14(8-25(3)24-10)16-15(11(2)22-18-20-9-21-26(16)18)17(27)23-12-4-6-13(7-5-12)30(19,28)29/h4-9,11,15-16H,1-3H3,(H,23,27)(H2,19,28,29)(H,20,21,22)/t11-,15-,16-/m1/s1.
What are the key properties of (5R,6R,7S)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(5R,6R,7S)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 430.49 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7S)-7-(1,3-dimethylpyrazol-4-yl)-5-methyl-N-(4-sulfamoylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136810464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).