N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide

C15H13FN6O3 — CID 1223643

IUPACN-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)n1
InChIInChI=1S/C15H13FN6O3/c1-20-9-13(22(24)25)14(19-20)15(23)18-12-6-17-21(8-12)7-10-2-4-11(16)5-3-10/h2-6,8-9H,7H2,1H3,(H,18,23)
InChIKeySZRPJZZINCPDGP-UHFFFAOYSA-N
MW344.31 g/mol
LogP1.96
Rot. Bonds5

About N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide

N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 1223643) has the molecular formula C15H13FN6O3 and a molecular weight of 344.31 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID1223643
Molecular FormulaC15H13FN6O3
Molecular Weight344.31 g/mol
Exact Mass344.10
IUPAC NameN-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)n1
InChIInChI=1S/C15H13FN6O3/c1-20-9-13(22(24)25)14(19-20)15(23)18-12-6-17-21(8-12)7-10-2-4-11(16)5-3-10/h2-6,8-9H,7H2,1H3,(H,18,23)
InChIKeySZRPJZZINCPDGP-UHFFFAOYSA-N
XLogP1.96
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 51.96
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-[(4-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19263842
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19410012
1-ethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-3-carboxamide
CID 19400031
2-fluoro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 17088846
[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamic acid
CID 69075469
N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19400019
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19411730
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-4-iodo-1-methylpyrazole-3-carboxamide
CID 19262034
1-methyl-4-nitro-N-phenylpyrazole-3-carboxamide
CID 536040
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19410045
2,6-dichloro-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 1225286
N-(1-benzylpyrazol-4-yl)-4-nitro-1H-pyrazole-5-carboxamide
CID 19395735

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide (CID 1223643) is N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=O)Nc2cnn(Cc3ccc(F)cc3)c2)n1.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is SZRPJZZINCPDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN6O3/c1-20-9-13(22(24)25)14(19-20)15(23)18-12-6-17-21(8-12)7-10-2-4-11(16)5-3-10/h2-6,8-9H,7H2,1H3,(H,18,23).
What are the key properties of N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide?
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 344.31 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 1223643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).