N-(1H-benzimidazol-2-ylmethyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide

C16H18N6O3 — CID 5302274

IUPACN-(1H-benzimidazol-2-ylmethyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCc1cc([N+](=O)[O-])nn1CCCC(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C16H18N6O3/c1-11-9-15(22(24)25)20-21(11)8-4-7-16(23)17-10-14-18-12-5-2-3-6-13(12)19-14/h2-3,5-6,9H,4,7-8,10H2,1H3,(H,17,23)(H,18,19)
InChIKeyHPTAVMIROYSVLR-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.07
Rot. Bonds7

About N-(1H-benzimidazol-2-ylmethyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide

N-(1H-benzimidazol-2-ylmethyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide (PubChem CID 5302274) has the molecular formula C16H18N6O3 and a molecular weight of 342.36 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
PubChem CID5302274
Molecular FormulaC16H18N6O3
Molecular Weight342.36 g/mol
Exact Mass342.14
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCc1cc([N+](=O)[O-])nn1CCCC(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C16H18N6O3/c1-11-9-15(22(24)25)20-21(11)8-4-7-16(23)17-10-14-18-12-5-2-3-6-13(12)19-14/h2-3,5-6,9H,4,7-8,10H2,1H3,(H,17,23)(H,18,19)
InChIKeyHPTAVMIROYSVLR-UHFFFAOYSA-N
XLogP2.07
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.07
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-(1H-benzimidazol-2-ylmethyl)-4-[[4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutyl]disulfanyl]butanamide
CID 118554955
3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283152
ethyl 4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutanoate
CID 78910859
N-(1H-benzimidazol-2-ylmethyl)-2-(2-methylphenyl)sulfanylacetamide
CID 51143918
(2R)-N-(1H-benzimidazol-2-ylmethyl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)propanamide
CID 7305681
N-(1H-benzimidazol-2-ylmethyl)-2-sulfanylacetamide
CID 58957158
N-(1H-benzimidazol-2-ylmethyl)-2-(1H-benzimidazol-2-ylsulfanyl)acetamide
CID 21008859
N-(1H-benzimidazol-2-ylmethyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 18105244
N-[3-(1H-benzimidazol-2-yl)propyl]-4-(4-hydroxy-2-methyl-6-oxo-1-pyridinyl)butanamide
CID 127254727
N-(1H-benzimidazol-2-ylmethyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 78913198
N-(1H-benzimidazol-2-ylmethyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetamide
CID 90517770
4-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 46506012

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide (CID 5302274) is N-(1H-benzimidazol-2-ylmethyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide is Cc1cc([N+](=O)[O-])nn1CCCC(=O)NCc1nc2ccccc2[nH]1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The InChIKey is HPTAVMIROYSVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3/c1-11-9-15(22(24)25)20-21(11)8-4-7-16(23)17-10-14-18-12-5-2-3-6-13(12)19-14/h2-3,5-6,9H,4,7-8,10H2,1H3,(H,17,23)(H,18,19).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
N-(1H-benzimidazol-2-ylmethyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide has a molecular weight of 342.36 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 5302274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).