N-(1-benzylpyrazol-4-yl)-4-nitro-1H-pyrazole-5-carboxamide

C14H12N6O3 — CID 19395735

IUPACN-(1-benzylpyrazol-4-yl)-4-nitro-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1cnn(Cc2ccccc2)c1)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C14H12N6O3/c21-14(13-12(20(22)23)7-15-18-13)17-11-6-16-19(9-11)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,15,18)(H,17,21)
InChIKeyDILRKMMBWRXSCH-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.82
Rot. Bonds5

About N-(1-benzylpyrazol-4-yl)-4-nitro-1H-pyrazole-5-carboxamide

N-(1-benzylpyrazol-4-yl)-4-nitro-1H-pyrazole-5-carboxamide (PubChem CID 19395735) has the molecular formula C14H12N6O3 and a molecular weight of 312.29 g/mol. Its IUPAC name is N-(1-benzylpyrazol-4-yl)-4-nitro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpyrazol-4-yl)-4-nitro-1H-pyrazole-5-carboxamide
PubChem CID19395735
Molecular FormulaC14H12N6O3
Molecular Weight312.29 g/mol
Exact Mass312.10
IUPAC NameN-(1-benzylpyrazol-4-yl)-4-nitro-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1cnn(Cc2ccccc2)c1)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C14H12N6O3/c21-14(13-12(20(22)23)7-15-18-13)17-11-6-16-19(9-11)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,15,18)(H,17,21)
InChIKeyDILRKMMBWRXSCH-UHFFFAOYSA-N
XLogP1.82
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.82
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-[(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-nitro-1H-pyrazole-5-carboxamide
CID 19410298
N-(1-benzylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135706854
N-(1-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide
CID 19397600
N-(1-benzyl-5-methylpyrazol-3-yl)-4-nitro-1H-pyrazole-5-carboxamide
CID 19337412
N-(1-benzylpyrazol-4-yl)-5-methylsulfanyl-2-nitrobenzamide
CID 55981986
N-(1-benzylpyrazol-4-yl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 60552891
N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide
CID 19336158
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 1223643
4-iodo-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19479936
3-methoxy-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19511058
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 19263842

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrazol-4-yl)-4-nitro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(1-benzylpyrazol-4-yl)-4-nitro-1H-pyrazole-5-carboxamide (CID 19395735) is N-(1-benzylpyrazol-4-yl)-4-nitro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(1-benzylpyrazol-4-yl)-4-nitro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(1-benzylpyrazol-4-yl)-4-nitro-1H-pyrazole-5-carboxamide is O=C(Nc1cnn(Cc2ccccc2)c1)c1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of N-(1-benzylpyrazol-4-yl)-4-nitro-1H-pyrazole-5-carboxamide?
The InChIKey is DILRKMMBWRXSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O3/c21-14(13-12(20(22)23)7-15-18-13)17-11-6-16-19(9-11)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,15,18)(H,17,21).
What are the key properties of N-(1-benzylpyrazol-4-yl)-4-nitro-1H-pyrazole-5-carboxamide?
N-(1-benzylpyrazol-4-yl)-4-nitro-1H-pyrazole-5-carboxamide has a molecular weight of 312.29 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrazol-4-yl)-4-nitro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19395735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).