1-(3-bromophenyl)-N-(3-carbamoyl-5-methyl-1H-pyrazol-4-yl)-5-methyltriazole-4-carboxamide

C15H14BrN7O2 — CID 56571557

IUPAC1-(3-bromophenyl)-N-(3-carbamoyl-5-methyl-1H-pyrazol-4-yl)-5-methyltriazole-4-carboxamide
SMILESCc1[nH]nc(C(N)=O)c1NC(=O)c1nnn(-c2cccc(Br)c2)c1C
InChIInChI=1S/C15H14BrN7O2/c1-7-11(13(14(17)24)20-19-7)18-15(25)12-8(2)23(22-21-12)10-5-3-4-9(16)6-10/h3-6H,1-2H3,(H2,17,24)(H,18,25)(H,19,20)
InChIKeyBSGMKAMPLOSCTP-UHFFFAOYSA-N
MW404.23 g/mol
LogP1.72
Rot. Bonds4

About 1-(3-bromophenyl)-N-(3-carbamoyl-5-methyl-1H-pyrazol-4-yl)-5-methyltriazole-4-carboxamide

1-(3-bromophenyl)-N-(3-carbamoyl-5-methyl-1H-pyrazol-4-yl)-5-methyltriazole-4-carboxamide (PubChem CID 56571557) has the molecular formula C15H14BrN7O2 and a molecular weight of 404.23 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-(3-carbamoyl-5-methyl-1H-pyrazol-4-yl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-(3-carbamoyl-5-methyl-1H-pyrazol-4-yl)-5-methyltriazole-4-carboxamide
PubChem CID56571557
Molecular FormulaC15H14BrN7O2
Molecular Weight404.23 g/mol
Exact Mass403.04
IUPAC Name1-(3-bromophenyl)-N-(3-carbamoyl-5-methyl-1H-pyrazol-4-yl)-5-methyltriazole-4-carboxamide
SMILESCc1[nH]nc(C(N)=O)c1NC(=O)c1nnn(-c2cccc(Br)c2)c1C
InChIInChI=1S/C15H14BrN7O2/c1-7-11(13(14(17)24)20-19-7)18-15(25)12-8(2)23(22-21-12)10-5-3-4-9(16)6-10/h3-6H,1-2H3,(H2,17,24)(H,18,25)(H,19,20)
InChIKeyBSGMKAMPLOSCTP-UHFFFAOYSA-N
XLogP1.72
TPSA131.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.23
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-(3-carbamoyl-5-methyl-1H-pyrazol-4-yl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-(3-carbamoyl-5-methyl-1H-pyrazol-4-yl)-5-methyltriazole-4-carboxamide (CID 56571557) is 1-(3-bromophenyl)-N-(3-carbamoyl-5-methyl-1H-pyrazol-4-yl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-(3-carbamoyl-5-methyl-1H-pyrazol-4-yl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-(3-carbamoyl-5-methyl-1H-pyrazol-4-yl)-5-methyltriazole-4-carboxamide is Cc1[nH]nc(C(N)=O)c1NC(=O)c1nnn(-c2cccc(Br)c2)c1C.
What is the InChIKey of 1-(3-bromophenyl)-N-(3-carbamoyl-5-methyl-1H-pyrazol-4-yl)-5-methyltriazole-4-carboxamide?
The InChIKey is BSGMKAMPLOSCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN7O2/c1-7-11(13(14(17)24)20-19-7)18-15(25)12-8(2)23(22-21-12)10-5-3-4-9(16)6-10/h3-6H,1-2H3,(H2,17,24)(H,18,25)(H,19,20).
What are the key properties of 1-(3-bromophenyl)-N-(3-carbamoyl-5-methyl-1H-pyrazol-4-yl)-5-methyltriazole-4-carboxamide?
1-(3-bromophenyl)-N-(3-carbamoyl-5-methyl-1H-pyrazol-4-yl)-5-methyltriazole-4-carboxamide has a molecular weight of 404.23 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-(3-carbamoyl-5-methyl-1H-pyrazol-4-yl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 56571557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).