N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide

C23H20ClFN6O3 — CID 19336021

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
SMILESCc1nn(Cc2cccc(C(=O)Nc3cnn(Cc4ccc(F)cc4Cl)c3)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C23H20ClFN6O3/c1-14-22(31(33)34)15(2)30(28-14)11-16-4-3-5-17(8-16)23(32)27-20-10-26-29(13-20)12-18-6-7-19(25)9-21(18)24/h3-10,13H,11-12H2,1-2H3,(H,27,32)
InChIKeyCDASVKTYVNAPPJ-UHFFFAOYSA-N
MW482.90 g/mol
LogP4.75
Rot. Bonds7

About N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide (PubChem CID 19336021) has the molecular formula C23H20ClFN6O3 and a molecular weight of 482.90 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
PubChem CID19336021
Molecular FormulaC23H20ClFN6O3
Molecular Weight482.90 g/mol
Exact Mass482.13
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
SMILESCc1nn(Cc2cccc(C(=O)Nc3cnn(Cc4ccc(F)cc4Cl)c3)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C23H20ClFN6O3/c1-14-22(31(33)34)15(2)30(28-14)11-16-4-3-5-17(8-16)23(32)27-20-10-26-29(13-20)12-18-6-7-19(25)9-21(18)24/h3-10,13H,11-12H2,1-2H3,(H,27,32)
InChIKeyCDASVKTYVNAPPJ-UHFFFAOYSA-N
XLogP4.75
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.90
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19395536
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19403915
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]benzamide
CID 19340103
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-methylbenzamide
CID 19412652
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19409678
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19393941
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-ethylphenoxy)methyl]benzamide
CID 19412693
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-chloro-2-methylphenoxy)methyl]benzamide
CID 19336058
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19454866
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19336255
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19529690
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19584119

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide (CID 19336021) is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide is Cc1nn(Cc2cccc(C(=O)Nc3cnn(Cc4ccc(F)cc4Cl)c3)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
The InChIKey is CDASVKTYVNAPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN6O3/c1-14-22(31(33)34)15(2)30(28-14)11-16-4-3-5-17(8-16)23(32)27-20-10-26-29(13-20)12-18-6-7-19(25)9-21(18)24/h3-10,13H,11-12H2,1-2H3,(H,27,32).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide has a molecular weight of 482.90 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 19336021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).