N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide

C15H14N6O3 — CID 19400019

IUPACN-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESCc1ccc(Cn2cc(NC(=O)c3[nH]ncc3[N+](=O)[O-])cn2)cc1
InChIInChI=1S/C15H14N6O3/c1-10-2-4-11(5-3-10)8-20-9-12(6-17-20)18-15(22)14-13(21(23)24)7-16-19-14/h2-7,9H,8H2,1H3,(H,16,19)(H,18,22)
InChIKeyAIWZJZAKXQYTRE-UHFFFAOYSA-N
MW326.32 g/mol
LogP2.12
Rot. Bonds5

About N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide

N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide (PubChem CID 19400019) has the molecular formula C15H14N6O3 and a molecular weight of 326.32 g/mol. Its IUPAC name is N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
PubChem CID19400019
Molecular FormulaC15H14N6O3
Molecular Weight326.32 g/mol
Exact Mass326.11
IUPAC NameN-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESCc1ccc(Cn2cc(NC(=O)c3[nH]ncc3[N+](=O)[O-])cn2)cc1
InChIInChI=1S/C15H14N6O3/c1-10-2-4-11(5-3-10)8-20-9-12(6-17-20)18-15(22)14-13(21(23)24)7-16-19-14/h2-7,9H,8H2,1H3,(H,16,19)(H,18,22)
InChIKeyAIWZJZAKXQYTRE-UHFFFAOYSA-N
XLogP2.12
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 52.12
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-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19410298
1-ethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-3-carboxamide
CID 19400031
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 1223643
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide
CID 1223837
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19263842
2-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19401906
2,5-dimethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19401831
4-iodo-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19479936
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19410012
N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide
CID 19336158
5-methyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
CID 35277254

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide (CID 19400019) is N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide is Cc1ccc(Cn2cc(NC(=O)c3[nH]ncc3[N+](=O)[O-])cn2)cc1.
What is the InChIKey of N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide?
The InChIKey is AIWZJZAKXQYTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O3/c1-10-2-4-11(5-3-10)8-20-9-12(6-17-20)18-15(22)14-13(21(23)24)7-16-19-14/h2-7,9H,8H2,1H3,(H,16,19)(H,18,22).
What are the key properties of N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide?
N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide has a molecular weight of 326.32 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19400019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).