N-(1-methylbenzimidazol-2-yl)-3-(3-nitropyrazol-1-yl)propanamide

C14H14N6O3 — CID 19565850

IUPACN-(1-methylbenzimidazol-2-yl)-3-(3-nitropyrazol-1-yl)propanamide
SMILESCn1c(NC(=O)CCn2ccc([N+](=O)[O-])n2)nc2ccccc21
InChIInChI=1S/C14H14N6O3/c1-18-11-5-3-2-4-10(11)15-14(18)16-13(21)7-9-19-8-6-12(17-19)20(22)23/h2-6,8H,7,9H2,1H3,(H,15,16,21)
InChIKeyWRCPSQMTISEKEJ-UHFFFAOYSA-N
MW314.31 g/mol
LogP1.71
Rot. Bonds5

About N-(1-methylbenzimidazol-2-yl)-3-(3-nitropyrazol-1-yl)propanamide

N-(1-methylbenzimidazol-2-yl)-3-(3-nitropyrazol-1-yl)propanamide (PubChem CID 19565850) has the molecular formula C14H14N6O3 and a molecular weight of 314.31 g/mol. Its IUPAC name is N-(1-methylbenzimidazol-2-yl)-3-(3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(1-methylbenzimidazol-2-yl)-3-(3-nitropyrazol-1-yl)propanamide
PubChem CID19565850
Molecular FormulaC14H14N6O3
Molecular Weight314.31 g/mol
Exact Mass314.11
IUPAC NameN-(1-methylbenzimidazol-2-yl)-3-(3-nitropyrazol-1-yl)propanamide
SMILESCn1c(NC(=O)CCn2ccc([N+](=O)[O-])n2)nc2ccccc21
InChIInChI=1S/C14H14N6O3/c1-18-11-5-3-2-4-10(11)15-14(18)16-13(21)7-9-19-8-6-12(17-19)20(22)23/h2-6,8H,7,9H2,1H3,(H,15,16,21)
InChIKeyWRCPSQMTISEKEJ-UHFFFAOYSA-N
XLogP1.71
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 51.71
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

3-(4-bromo-3-nitropyrazol-1-yl)-N-(1-methylbenzimidazol-2-yl)propanamide
CID 19567739
N-(2,6-dichlorophenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565820
N-(5-methyl-2-pyridinyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 843438
N-(3-chloro-2-methylphenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565797
3-(3-nitropyrazol-1-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide
CID 19565795
N-(4-methyl-2-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565838
N-(1-methylbenzimidazol-2-yl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 21226926
N-(3-methoxy-5-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565880
1-methyl-N-(1-methylbenzimidazol-2-yl)-4-nitropyrazole-5-carboxamide
CID 19580199
1-ethyl-N-methyl-4-[3-(3-nitropyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
CID 19566036
N-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-(3-nitropyrazol-1-yl)propanamide
CID 19565922
N-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[3-(3-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxamide
CID 19566046

Frequently Asked Questions

What is the IUPAC name of N-(1-methylbenzimidazol-2-yl)-3-(3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-(1-methylbenzimidazol-2-yl)-3-(3-nitropyrazol-1-yl)propanamide (CID 19565850) is N-(1-methylbenzimidazol-2-yl)-3-(3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-(1-methylbenzimidazol-2-yl)-3-(3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-(1-methylbenzimidazol-2-yl)-3-(3-nitropyrazol-1-yl)propanamide is Cn1c(NC(=O)CCn2ccc([N+](=O)[O-])n2)nc2ccccc21.
What is the InChIKey of N-(1-methylbenzimidazol-2-yl)-3-(3-nitropyrazol-1-yl)propanamide?
The InChIKey is WRCPSQMTISEKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O3/c1-18-11-5-3-2-4-10(11)15-14(18)16-13(21)7-9-19-8-6-12(17-19)20(22)23/h2-6,8H,7,9H2,1H3,(H,15,16,21).
What are the key properties of N-(1-methylbenzimidazol-2-yl)-3-(3-nitropyrazol-1-yl)propanamide?
N-(1-methylbenzimidazol-2-yl)-3-(3-nitropyrazol-1-yl)propanamide has a molecular weight of 314.31 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylbenzimidazol-2-yl)-3-(3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19565850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).