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

C14H10ClFN6O3 — CID 19410298

IUPACN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1cnn(Cc2c(F)cccc2Cl)c1)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClFN6O3/c15-10-2-1-3-11(16)9(10)7-21-6-8(4-18-21)19-14(23)13-12(22(24)25)5-17-20-13/h1-6H,7H2,(H,17,20)(H,19,23)
InChIKeyPWQAPIGMHLGKNB-UHFFFAOYSA-N
MW364.72 g/mol
LogP2.61
Rot. Bonds5

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

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide (PubChem CID 19410298) has the molecular formula C14H10ClFN6O3 and a molecular weight of 364.72 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
PubChem CID19410298
Molecular FormulaC14H10ClFN6O3
Molecular Weight364.72 g/mol
Exact Mass364.05
IUPAC NameN-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1cnn(Cc2c(F)cccc2Cl)c1)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C14H10ClFN6O3/c15-10-2-1-3-11(16)9(10)7-21-6-8(4-18-21)19-14(23)13-12(22(24)25)5-17-20-13/h1-6H,7H2,(H,17,20)(H,19,23)
InChIKeyPWQAPIGMHLGKNB-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

N-(1-benzylpyrazol-4-yl)-4-nitro-1H-pyrazole-5-carboxamide
CID 19395735
N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19400019
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-methoxy-3-nitrobenzamide
CID 19410376
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]pyridine-2-carboxamide
CID 35761688
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide
CID 19410495
4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-1-ethylpyrazole-5-carboxamide
CID 19410315
4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498650
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-methoxybenzamide
CID 19410382
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19410356
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19410485
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-ethoxybenzamide
CID 19410339
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3,4-dimethoxybenzamide
CID 1244331

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide (CID 19410298) is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide is O=C(Nc1cnn(Cc2c(F)cccc2Cl)c1)c1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide?
The InChIKey is PWQAPIGMHLGKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN6O3/c15-10-2-1-3-11(16)9(10)7-21-6-8(4-18-21)19-14(23)13-12(22(24)25)5-17-20-13/h1-6H,7H2,(H,17,20)(H,19,23).
What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide?
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-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 N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19410298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).