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

C14H10ClFN6O3 — CID 135454659

IUPAC4-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1cnn(Cc2ccccc2F)c1)c1n[nH]c([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H10ClFN6O3/c15-11-12(19-20-13(11)22(24)25)14(23)18-9-5-17-21(7-9)6-8-3-1-2-4-10(8)16/h1-5,7H,6H2,(H,18,23)(H,19,20)
InChIKeyYHPLIJDSUIBLAF-UHFFFAOYSA-N
MW364.72 g/mol
LogP2.61
Rot. Bonds5

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

4-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135454659) has the molecular formula C14H10ClFN6O3 and a molecular weight of 364.72 g/mol. Its IUPAC name is 4-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135454659
Molecular FormulaC14H10ClFN6O3
Molecular Weight364.72 g/mol
Exact Mass364.05
IUPAC Name4-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1cnn(Cc2ccccc2F)c1)c1n[nH]c([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H10ClFN6O3/c15-11-12(19-20-13(11)22(24)25)14(23)18-9-5-17-21(7-9)6-8-3-1-2-4-10(8)16/h1-5,7H,6H2,(H,18,23)(H,19,20)
InChIKeyYHPLIJDSUIBLAF-UHFFFAOYSA-N
XLogP2.61
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.72
LogP ≤ 52.61
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-chloro-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrazole-3-carboxamide
CID 135523664
4-chloro-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803742
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-5-nitro-1H-pyrazole-3-carboxamide
CID 135803627
N-[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]-1H-indazole-3-carboxamide
CID 71259778
N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539828
N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]butanamide
CID 19399998
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19410298
4-bromo-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803339
N-(1-benzylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135706854
1-[(4-bromopyrazol-1-yl)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19271737
1-[(2-fluorophenyl)methyl]-4-nitropyrazole
CID 573054
4-chloro-N-[(4-fluorophenyl)methyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803520

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide (CID 135454659) is 4-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide is O=C(Nc1cnn(Cc2ccccc2F)c1)c1n[nH]c([N+](=O)[O-])c1Cl.
What is the InChIKey of 4-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is YHPLIJDSUIBLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN6O3/c15-11-12(19-20-13(11)22(24)25)14(23)18-9-5-17-21(7-9)6-8-3-1-2-4-10(8)16/h1-5,7H,6H2,(H,18,23)(H,19,20).
What are the key properties of 4-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide?
4-chloro-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 364.72 g/mol, XLogP of 2.61, 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-fluorophenyl)methyl]pyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135454659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).