N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide

C14H12ClN7O3 — CID 19516060

IUPACN-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)Nc1ncn(Cc2cccc(Cl)c2)n1
InChIInChI=1S/C14H12ClN7O3/c15-11-3-1-2-10(4-11)6-21-9-16-14(19-21)18-13(23)8-20-7-12(5-17-20)22(24)25/h1-5,7,9H,6,8H2,(H,18,19,23)
InChIKeyIPGRBWGLJUBUOV-UHFFFAOYSA-N
MW361.75 g/mol
LogP1.72
Rot. Bonds6

About N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide

N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 19516060) has the molecular formula C14H12ClN7O3 and a molecular weight of 361.75 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID19516060
Molecular FormulaC14H12ClN7O3
Molecular Weight361.75 g/mol
Exact Mass361.07
IUPAC NameN-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)Nc1ncn(Cc2cccc(Cl)c2)n1
InChIInChI=1S/C14H12ClN7O3/c15-11-3-1-2-10(4-11)6-21-9-16-14(19-21)18-13(23)8-20-7-12(5-17-20)22(24)25/h1-5,7,9H,6,8H2,(H,18,19,23)
InChIKeyIPGRBWGLJUBUOV-UHFFFAOYSA-N
XLogP1.72
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.75
LogP ≤ 51.72
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

N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516055
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethylpyrazole-4-carboxamide
CID 19281135
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19465497
2-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19521100
1-[(3-chlorophenyl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]piperazine
CID 22195281
N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521672
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555597
2-(4-bromopyrazol-1-yl)-N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19524688
2-[5-[[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19482583
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-chloropyrazol-1-yl)acetamide
CID 19524979
[3-[(4-nitropyrazol-1-yl)methyl]phenyl]carbamic acid
CID 130338861
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19515989

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide (CID 19516060) is N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide is O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ncn(Cc2cccc(Cl)c2)n1.
What is the InChIKey of N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is IPGRBWGLJUBUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN7O3/c15-11-3-1-2-10(4-11)6-21-9-16-14(19-21)18-13(23)8-20-7-12(5-17-20)22(24)25/h1-5,7,9H,6,8H2,(H,18,19,23).
What are the key properties of N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide?
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 361.75 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19516060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).