N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzamide

C18H14ClFN4O3 — CID 19345454

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzamide
SMILESCc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)nn1Cc1ccc(F)cc1Cl
InChIInChI=1S/C18H14ClFN4O3/c1-11-7-17(21-18(25)12-3-2-4-15(8-12)24(26)27)22-23(11)10-13-5-6-14(20)9-16(13)19/h2-9H,10H2,1H3,(H,21,22,25)
InChIKeyKELXCDDOAUSMHM-UHFFFAOYSA-N
MW388.79 g/mol
LogP4.19
Rot. Bonds5

About N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzamide (PubChem CID 19345454) has the molecular formula C18H14ClFN4O3 and a molecular weight of 388.79 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzamide
PubChem CID19345454
Molecular FormulaC18H14ClFN4O3
Molecular Weight388.79 g/mol
Exact Mass388.07
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzamide
SMILESCc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)nn1Cc1ccc(F)cc1Cl
InChIInChI=1S/C18H14ClFN4O3/c1-11-7-17(21-18(25)12-3-2-4-15(8-12)24(26)27)22-23(11)10-13-5-6-14(20)9-16(13)19/h2-9H,10H2,1H3,(H,21,22,25)
InChIKeyKELXCDDOAUSMHM-UHFFFAOYSA-N
XLogP4.19
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.79
LogP ≤ 54.19
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-(1-benzyl-5-methylpyrazol-3-yl)-3-nitrobenzamide
CID 19337445
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135776460
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-nitrobenzamide
CID 19335373
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-ethylphenoxy)methyl]benzamide
CID 19345492
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide
CID 19345604
4-[(2-bromophenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19345449
(E)-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 19337108
3-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471400
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19345601
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxy-3-nitrobenzamide
CID 19337178
N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-fluorobenzamide
CID 19411471
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 19345665

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzamide (CID 19345454) is N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzamide is Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)nn1Cc1ccc(F)cc1Cl.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzamide?
The InChIKey is KELXCDDOAUSMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O3/c1-11-7-17(21-18(25)12-3-2-4-15(8-12)24(26)27)22-23(11)10-13-5-6-14(20)9-16(13)19/h2-9H,10H2,1H3,(H,21,22,25).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzamide has a molecular weight of 388.79 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 19345454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).