N-(3-chloro-2-pyrazol-1-ylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

C19H14ClN7O3 — CID 78891546

IUPACN-(3-chloro-2-pyrazol-1-ylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc(Cl)c2-n2cccn2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H14ClN7O3/c1-12-17(23-24-26(12)13-5-2-6-14(11-13)27(29)30)19(28)22-16-8-3-7-15(20)18(16)25-10-4-9-21-25/h2-11H,1H3,(H,22,28)
InChIKeyVQBXGIHENQKNSC-UHFFFAOYSA-N
MW423.82 g/mol
LogP3.58
Rot. Bonds5

About N-(3-chloro-2-pyrazol-1-ylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide

N-(3-chloro-2-pyrazol-1-ylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (PubChem CID 78891546) has the molecular formula C19H14ClN7O3 and a molecular weight of 423.82 g/mol. Its IUPAC name is N-(3-chloro-2-pyrazol-1-ylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-pyrazol-1-ylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
PubChem CID78891546
Molecular FormulaC19H14ClN7O3
Molecular Weight423.82 g/mol
Exact Mass423.08
IUPAC NameN-(3-chloro-2-pyrazol-1-ylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc(Cl)c2-n2cccn2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H14ClN7O3/c1-12-17(23-24-26(12)13-5-2-6-14(11-13)27(29)30)19(28)22-16-8-3-7-15(20)18(16)25-10-4-9-21-25/h2-11H,1H3,(H,22,28)
InChIKeyVQBXGIHENQKNSC-UHFFFAOYSA-N
XLogP3.58
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.82
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1-(3-nitrophenyl)-N-(2-piperidin-1-yl-3-pyridinyl)triazole-4-carboxamide
CID 55978279
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
N-(5-bromo-2-methylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55804504
5-methyl-1-(3-nitrophenyl)-N-[2-(2-phenylethoxy)phenyl]triazole-4-carboxamide
CID 55675132
N-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 39089169
5-methyl-1-(3-nitrophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)triazole-4-carboxamide
CID 137278277
5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide
CID 37288309
1-(4-chlorophenyl)-5-methyl-N-(3-nitrophenyl)triazole-4-carboxamide
CID 16651348
N-(2-adamantyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 78842312
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
5-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 39089503
5-methyl-1-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 37266147

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-pyrazol-1-ylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The IUPAC name of N-(3-chloro-2-pyrazol-1-ylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide (CID 78891546) is N-(3-chloro-2-pyrazol-1-ylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-(3-chloro-2-pyrazol-1-ylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The canonical SMILES for N-(3-chloro-2-pyrazol-1-ylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is Cc1c(C(=O)Nc2cccc(Cl)c2-n2cccn2)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-chloro-2-pyrazol-1-ylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
The InChIKey is VQBXGIHENQKNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN7O3/c1-12-17(23-24-26(12)13-5-2-6-14(11-13)27(29)30)19(28)22-16-8-3-7-15(20)18(16)25-10-4-9-21-25/h2-11H,1H3,(H,22,28).
What are the key properties of N-(3-chloro-2-pyrazol-1-ylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide?
N-(3-chloro-2-pyrazol-1-ylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide has a molecular weight of 423.82 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-pyrazol-1-ylphenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 78891546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).