N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide

C15H13ClFN7O3 — CID 19555597

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1cc([N+](=O)[O-])cn1)Nc1ncn(Cc2ccc(F)cc2Cl)n1
InChIInChI=1S/C15H13ClFN7O3/c16-13-5-11(17)2-1-10(13)7-23-9-18-15(21-23)20-14(25)3-4-22-8-12(6-19-22)24(26)27/h1-2,5-6,8-9H,3-4,7H2,(H,20,21,25)
InChIKeyYGKJCLZZHAPQAI-UHFFFAOYSA-N
MW393.77 g/mol
LogP2.25
Rot. Bonds7

About N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide (PubChem CID 19555597) has the molecular formula C15H13ClFN7O3 and a molecular weight of 393.77 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide
PubChem CID19555597
Molecular FormulaC15H13ClFN7O3
Molecular Weight393.77 g/mol
Exact Mass393.08
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1cc([N+](=O)[O-])cn1)Nc1ncn(Cc2ccc(F)cc2Cl)n1
InChIInChI=1S/C15H13ClFN7O3/c16-13-5-11(17)2-1-10(13)7-23-9-18-15(21-23)20-14(25)3-4-22-8-12(6-19-22)24(26)27/h1-2,5-6,8-9H,3-4,7H2,(H,20,21,25)
InChIKeyYGKJCLZZHAPQAI-UHFFFAOYSA-N
XLogP2.25
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.77
LogP ≤ 52.25
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-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541876
3-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471311
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 19557572
N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516055
N-(4,5-dichloro-2-pyridinyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 71869130
N-(3,5-difluorophenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 60573218
3-(4-bromopyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19561835
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539194
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516060
N-[4-chloro-1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19589970
2-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzamide
CID 4867176
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555581

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide (CID 19555597) is N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide is O=C(CCn1cc([N+](=O)[O-])cn1)Nc1ncn(Cc2ccc(F)cc2Cl)n1.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is YGKJCLZZHAPQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN7O3/c16-13-5-11(17)2-1-10(13)7-23-9-18-15(21-23)20-14(25)3-4-22-8-12(6-19-22)24(26)27/h1-2,5-6,8-9H,3-4,7H2,(H,20,21,25).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 393.77 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19555597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).