N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide

C17H13ClFN9O3 — CID 19265769

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ccn(Cc2c(F)cccc2Cl)n1)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1
InChIInChI=1S/C17H13ClFN9O3/c18-12-2-1-3-13(19)11(12)8-25-7-5-15(23-25)21-16(29)14-4-6-26(22-14)10-27-9-20-17(24-27)28(30)31/h1-7,9H,8,10H2,(H,21,23,29)
InChIKeyAYHKYBHZSDHUBC-UHFFFAOYSA-N
MW445.80 g/mol
LogP2.18
Rot. Bonds7

About N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide (PubChem CID 19265769) has the molecular formula C17H13ClFN9O3 and a molecular weight of 445.80 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
PubChem CID19265769
Molecular FormulaC17H13ClFN9O3
Molecular Weight445.80 g/mol
Exact Mass445.08
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ccn(Cc2c(F)cccc2Cl)n1)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1
InChIInChI=1S/C17H13ClFN9O3/c18-12-2-1-3-13(19)11(12)8-25-7-5-15(23-25)21-16(29)14-4-6-26(22-14)10-27-9-20-17(24-27)28(30)31/h1-7,9H,8,10H2,(H,21,23,29)
InChIKeyAYHKYBHZSDHUBC-UHFFFAOYSA-N
XLogP2.18
TPSA138.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.80
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274016
4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803586
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 1247534
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide
CID 19285650
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-iodobenzamide
CID 19285590
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19271566
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521270
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19280029
1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395194
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19276880
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,6-dimethoxybenzamide
CID 19285747
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide
CID 19285757

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide (CID 19265769) is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide is O=C(Nc1ccn(Cc2c(F)cccc2Cl)n1)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1.
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?
The InChIKey is AYHKYBHZSDHUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN9O3/c18-12-2-1-3-13(19)11(12)8-25-7-5-15(23-25)21-16(29)14-4-6-26(22-14)10-27-9-20-17(24-27)28(30)31/h1-7,9H,8,10H2,(H,21,23,29).
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 445.80 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19265769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).