4-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide

C17H12ClFN4O3 — CID 19286093

IUPAC4-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide
SMILESO=C(Nc1ccn(Cc2ccccc2F)n1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClFN4O3/c18-13-6-5-11(9-15(13)23(25)26)17(24)20-16-7-8-22(21-16)10-12-3-1-2-4-14(12)19/h1-9H,10H2,(H,20,21,24)
InChIKeySRRUCZLXDLDSFU-UHFFFAOYSA-N
MW374.76 g/mol
LogP3.88
Rot. Bonds5

About 4-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide

4-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide (PubChem CID 19286093) has the molecular formula C17H12ClFN4O3 and a molecular weight of 374.76 g/mol. Its IUPAC name is 4-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide
PubChem CID19286093
Molecular FormulaC17H12ClFN4O3
Molecular Weight374.76 g/mol
Exact Mass374.06
IUPAC Name4-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide
SMILESO=C(Nc1ccn(Cc2ccccc2F)n1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H12ClFN4O3/c18-13-6-5-11(9-15(13)23(25)26)17(24)20-16-7-8-22(21-16)10-12-3-1-2-4-14(12)19/h1-9H,10H2,(H,20,21,24)
InChIKeySRRUCZLXDLDSFU-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

4-Chloro-n-cyclopropyl-3-((1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1h-pyrazolo[3,4-b]pyridin-4-yl)amino)benzamide
CID 25270849
4-chloro-N-cyclopropyl-3-(1-(2,6-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-ylamino)benzamide
CID 25270850
4-chloro-N-cyclopropyl-3-(7-ethyl-1-(4-fluorophenyl)-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-ylamino)benzamide
CID 45268375
4-chloro-N-cyclopropyl-3-(1-(2,4-difluorophenyl)-7-ethyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-ylamino)benzamide
CID 45271770
N-(1-methyl-1H-pyrazol-3-yl)-4-nitrobenzamide
CID 4865106
4-chloro-N-(1-methyl-1H-pyrazol-3-yl)benzamide
CID 16619202
4-chloro-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide
CID 2168639
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methylpyrazol-3-yl)benzamide
CID 118146826
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-methylpyrazol-3-yl)benzamide
CID 118146828
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 118560401
9-(4-Chloro-3-nitrophenyl)-5,6,7,9-tetrahydropyrazolo[5,1-b]quinazolin-8(4H)-one
CID 135407026
4-chloro-N-(1-phenylpyrazol-3-yl)benzamide
CID 810450

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide (CID 19286093) is 4-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide is O=C(Nc1ccn(Cc2ccccc2F)n1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide?
The InChIKey is SRRUCZLXDLDSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4O3/c18-13-6-5-11(9-15(13)23(25)26)17(24)20-16-7-8-22(21-16)10-12-3-1-2-4-14(12)19/h1-9H,10H2,(H,20,21,24).
What are the key properties of 4-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide?
4-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide 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 4-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 19286093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).