N-[(1,5-dimethylpyrazol-3-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide

C12H16N6O3 — CID 19328845

IUPACN-[(1,5-dimethylpyrazol-3-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)NCc2cc(C)n(C)n2)n1
InChIInChI=1S/C12H16N6O3/c1-4-17-7-10(18(20)21)11(15-17)12(19)13-6-9-5-8(2)16(3)14-9/h5,7H,4,6H2,1-3H3,(H,13,19)
InChIKeyDHSOBEFGVXSREQ-UHFFFAOYSA-N
MW292.30 g/mol
LogP0.78
Rot. Bonds5

About N-[(1,5-dimethylpyrazol-3-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide

N-[(1,5-dimethylpyrazol-3-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide (PubChem CID 19328845) has the molecular formula C12H16N6O3 and a molecular weight of 292.30 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-3-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-3-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide
PubChem CID19328845
Molecular FormulaC12H16N6O3
Molecular Weight292.30 g/mol
Exact Mass292.13
IUPAC NameN-[(1,5-dimethylpyrazol-3-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)NCc2cc(C)n(C)n2)n1
InChIInChI=1S/C12H16N6O3/c1-4-17-7-10(18(20)21)11(15-17)12(19)13-6-9-5-8(2)16(3)14-9/h5,7H,4,6H2,1-3H3,(H,13,19)
InChIKeyDHSOBEFGVXSREQ-UHFFFAOYSA-N
XLogP0.78
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 50.78
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

4-chloro-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329136
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19296655
N-butan-2-yl-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19263063
1-ethyl-N,N-dimethyl-4-nitropyrazole-3-carboxamide
CID 163336271
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266452
1-ethyl-N-(2-fluoro-5-methylphenyl)-4-nitropyrazole-3-carboxamide
CID 841663
1-ethyl-N-(3-hydroxyphenyl)-4-nitropyrazole-3-carboxamide
CID 19263239
ethyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19263185
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-N-methyl-4-nitropyrazole-3-carboxamide
CID 4769771
N-(3-bromophenyl)-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19580041
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-nitropyrazole-3-carboxamide
CID 19262996
1-ethyl-4-nitro-N-pyridin-2-ylpyrazole-3-carboxamide
CID 832033

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-3-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[(1,5-dimethylpyrazol-3-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide (CID 19328845) is N-[(1,5-dimethylpyrazol-3-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-3-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[(1,5-dimethylpyrazol-3-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide is CCn1cc([N+](=O)[O-])c(C(=O)NCc2cc(C)n(C)n2)n1.
What is the InChIKey of N-[(1,5-dimethylpyrazol-3-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is DHSOBEFGVXSREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O3/c1-4-17-7-10(18(20)21)11(15-17)12(19)13-6-9-5-8(2)16(3)14-9/h5,7H,4,6H2,1-3H3,(H,13,19).
What are the key properties of N-[(1,5-dimethylpyrazol-3-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide?
N-[(1,5-dimethylpyrazol-3-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide has a molecular weight of 292.30 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-3-yl)methyl]-1-ethyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19328845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).