N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide

C17H15Cl2FN6O3 — CID 19568128

IUPACN-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1c([N+](=O)[O-])cnn1CCC(=O)Nc1nn(Cc2c(F)cccc2Cl)cc1Cl
InChIInChI=1S/C17H15Cl2FN6O3/c1-10-15(26(28)29)7-21-25(10)6-5-16(27)22-17-13(19)9-24(23-17)8-11-12(18)3-2-4-14(11)20/h2-4,7,9H,5-6,8H2,1H3,(H,22,23,27)
InChIKeyYAXJLRYZTPYIIR-UHFFFAOYSA-N
MW441.25 g/mol
LogP3.82
Rot. Bonds7

About N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide

N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 19568128) has the molecular formula C17H15Cl2FN6O3 and a molecular weight of 441.25 g/mol. Its IUPAC name is N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
PubChem CID19568128
Molecular FormulaC17H15Cl2FN6O3
Molecular Weight441.25 g/mol
Exact Mass440.06
IUPAC NameN-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1c([N+](=O)[O-])cnn1CCC(=O)Nc1nn(Cc2c(F)cccc2Cl)cc1Cl
InChIInChI=1S/C17H15Cl2FN6O3/c1-10-15(26(28)29)7-21-25(10)6-5-16(27)22-17-13(19)9-24(23-17)8-11-12(18)3-2-4-14(11)20/h2-4,7,9H,5-6,8H2,1H3,(H,22,23,27)
InChIKeyYAXJLRYZTPYIIR-UHFFFAOYSA-N
XLogP3.82
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.25
LogP ≤ 53.82
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-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557844
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-bromo-5-methylpyrazol-1-yl)propanamide
CID 19570225
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555640
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524350
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539237
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanamide
CID 19559984
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19394634
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19393738
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-chloro-5-methylpyrazol-1-yl)propanamide
CID 19553968
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19396657
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
CID 19552166
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-phenylacetamide
CID 19396536

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide (CID 19568128) is N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide is Cc1c([N+](=O)[O-])cnn1CCC(=O)Nc1nn(Cc2c(F)cccc2Cl)cc1Cl.
What is the InChIKey of N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is YAXJLRYZTPYIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2FN6O3/c1-10-15(26(28)29)7-21-25(10)6-5-16(27)22-17-13(19)9-24(23-17)8-11-12(18)3-2-4-14(11)20/h2-4,7,9H,5-6,8H2,1H3,(H,22,23,27).
What are the key properties of N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide?
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 441.25 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19568128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).