N-(1-benzylpyrazol-3-yl)-1-ethyl-4-nitropyrazole-3-carboxamide

C16H16N6O3 — CID 843698

IUPACN-(1-benzylpyrazol-3-yl)-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2ccn(Cc3ccccc3)n2)n1
InChIInChI=1S/C16H16N6O3/c1-2-20-11-13(22(24)25)15(19-20)16(23)17-14-8-9-21(18-14)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,17,18,23)
InChIKeyYEVIBJWQJLICSC-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.31
Rot. Bonds6

About N-(1-benzylpyrazol-3-yl)-1-ethyl-4-nitropyrazole-3-carboxamide

N-(1-benzylpyrazol-3-yl)-1-ethyl-4-nitropyrazole-3-carboxamide (PubChem CID 843698) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is N-(1-benzylpyrazol-3-yl)-1-ethyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpyrazol-3-yl)-1-ethyl-4-nitropyrazole-3-carboxamide
PubChem CID843698
Molecular FormulaC16H16N6O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC NameN-(1-benzylpyrazol-3-yl)-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2ccn(Cc3ccccc3)n2)n1
InChIInChI=1S/C16H16N6O3/c1-2-20-11-13(22(24)25)15(19-20)16(23)17-14-8-9-21(18-14)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,17,18,23)
InChIKeyYEVIBJWQJLICSC-UHFFFAOYSA-N
XLogP2.31
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.31
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

1-ethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19284480
1-ethyl-4-nitro-N-pyridin-2-ylpyrazole-3-carboxamide
CID 832033
1-ethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-3-carboxamide
CID 19400031
4-chloro-1-ethyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19263447
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263126
N-(1-benzylpyrazol-3-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135770931
1-(1-adamantyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19263547
1-ethyl-N-(3-hydroxyphenyl)-4-nitropyrazole-3-carboxamide
CID 19263239
N-(1-benzylpyrazol-3-yl)-4-ethylbenzamide
CID 19286300
N-(3-bromophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19580041
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19262963
1,5-dimethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-nitropyrazole-3-carboxamide
CID 19284528

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrazol-3-yl)-1-ethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-(1-benzylpyrazol-3-yl)-1-ethyl-4-nitropyrazole-3-carboxamide (CID 843698) is N-(1-benzylpyrazol-3-yl)-1-ethyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-(1-benzylpyrazol-3-yl)-1-ethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-(1-benzylpyrazol-3-yl)-1-ethyl-4-nitropyrazole-3-carboxamide is CCn1cc([N+](=O)[O-])c(C(=O)Nc2ccn(Cc3ccccc3)n2)n1.
What is the InChIKey of N-(1-benzylpyrazol-3-yl)-1-ethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is YEVIBJWQJLICSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3/c1-2-20-11-13(22(24)25)15(19-20)16(23)17-14-8-9-21(18-14)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H,17,18,23).
What are the key properties of N-(1-benzylpyrazol-3-yl)-1-ethyl-4-nitropyrazole-3-carboxamide?
N-(1-benzylpyrazol-3-yl)-1-ethyl-4-nitropyrazole-3-carboxamide has a molecular weight of 340.34 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpyrazol-3-yl)-1-ethyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 843698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).