N-(4-chloro-2-fluorophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide

C17H12ClFN4O3 — CID 1014836

IUPACN-(4-chloro-2-fluorophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide
SMILESO=C(Nc1ccc(Cl)cc1F)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C17H12ClFN4O3/c18-13-5-6-16(15(19)7-13)21-17(24)12-3-1-11(2-4-12)9-22-10-14(8-20-22)23(25)26/h1-8,10H,9H2,(H,21,24)
InChIKeyMRFPZJHLCSDQKF-UHFFFAOYSA-N
MW374.76 g/mol
LogP3.88
Rot. Bonds5

About N-(4-chloro-2-fluorophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide

N-(4-chloro-2-fluorophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide (PubChem CID 1014836) has the molecular formula C17H12ClFN4O3 and a molecular weight of 374.76 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide
PubChem CID1014836
Molecular FormulaC17H12ClFN4O3
Molecular Weight374.76 g/mol
Exact Mass374.06
IUPAC NameN-(4-chloro-2-fluorophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide
SMILESO=C(Nc1ccc(Cl)cc1F)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C17H12ClFN4O3/c18-13-5-6-16(15(19)7-13)21-17(24)12-3-1-11(2-4-12)9-22-10-14(8-20-22)23(25)26/h1-8,10H,9H2,(H,21,24)
InChIKeyMRFPZJHLCSDQKF-UHFFFAOYSA-N
XLogP3.88
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.76
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,5-dichlorophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 1225788
4-[(4-bromopyrazol-1-yl)methyl]-N-(4-chloro-2-fluorophenyl)benzamide
CID 35323397
N-(4-chloro-2-fluorophenyl)-4-nitrobenzamide
CID 4173118
N,1-dimethyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]pyrazole-3-carboxamide
CID 19408910
1-methyl-4-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]-N-propylpyrazole-5-carboxamide
CID 19396173
N-(1-methylpyrazol-3-yl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 19405002
N-[(4-methylphenyl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 1017880
N-(2-fluoro-4-hydroxyphenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 86786035
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19325394
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-nitropyrazol-1-yl)methyl]benzamide
CID 19322693
N-[4-chloro-5-fluoro-2-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide
CID 4158192
dipropan-2-yl 3-methyl-5-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiophene-2,4-dicarboxylate
CID 4062963

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide (CID 1014836) is N-(4-chloro-2-fluorophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide is O=C(Nc1ccc(Cl)cc1F)c1ccc(Cn2cc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide?
The InChIKey is MRFPZJHLCSDQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4O3/c18-13-5-6-16(15(19)7-13)21-17(24)12-3-1-11(2-4-12)9-22-10-14(8-20-22)23(25)26/h1-8,10H,9H2,(H,21,24).
What are the key properties of N-(4-chloro-2-fluorophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide?
N-(4-chloro-2-fluorophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide has a molecular weight of 374.76 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-4-[(4-nitropyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 1014836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).