4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide

C14H9Cl2FN6O3 — CID 135803586

IUPAC4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1ccn(Cc2c(F)cccc2Cl)n1)c1n[nH]c([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H9Cl2FN6O3/c15-8-2-1-3-9(17)7(8)6-22-5-4-10(21-22)18-14(24)12-11(16)13(20-19-12)23(25)26/h1-5H,6H2,(H,19,20)(H,18,21,24)
InChIKeyPLHDTTOHVCWBRQ-UHFFFAOYSA-N
MW399.17 g/mol
LogP3.26
Rot. Bonds5

About 4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide

4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135803586) has the molecular formula C14H9Cl2FN6O3 and a molecular weight of 399.17 g/mol. Its IUPAC name is 4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135803586
Molecular FormulaC14H9Cl2FN6O3
Molecular Weight399.17 g/mol
Exact Mass398.01
IUPAC Name4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1ccn(Cc2c(F)cccc2Cl)n1)c1n[nH]c([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H9Cl2FN6O3/c15-8-2-1-3-9(17)7(8)6-22-5-4-10(21-22)18-14(24)12-11(16)13(20-19-12)23(25)26/h1-5H,6H2,(H,19,20)(H,18,21,24)
InChIKeyPLHDTTOHVCWBRQ-UHFFFAOYSA-N
XLogP3.26
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.17
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-bromo-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803387
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19265769
4-bromo-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135829892
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 1247534
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide
CID 19285650
4-chloro-N-(1-methylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803711
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274016
1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395194
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-iodobenzamide
CID 19285590
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,6-dimethoxybenzamide
CID 19285747
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 19407162
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dinitrobenzamide
CID 19407002

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide (CID 135803586) is 4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide is O=C(Nc1ccn(Cc2c(F)cccc2Cl)n1)c1n[nH]c([N+](=O)[O-])c1Cl.
What is the InChIKey of 4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is PLHDTTOHVCWBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2FN6O3/c15-8-2-1-3-9(17)7(8)6-22-5-4-10(21-22)18-14(24)12-11(16)13(20-19-12)23(25)26/h1-5H,6H2,(H,19,20)(H,18,21,24).
What are the key properties of 4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide?
4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 399.17 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135803586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).