N-[(1-cyclopropylbenzimidazol-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine

C16H18N6O2 — CID 133466728

IUPACN-[(1-cyclopropylbenzimidazol-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCc2nc3ccccc3n2C2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N6O2/c1-10-15(22(23)24)16(20(2)19-10)17-9-14-18-12-5-3-4-6-13(12)21(14)11-7-8-11/h3-6,11,17H,7-9H2,1-2H3
InChIKeyDBDGCNKKWATKTQ-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.93
Rot. Bonds5

About N-[(1-cyclopropylbenzimidazol-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine

N-[(1-cyclopropylbenzimidazol-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine (PubChem CID 133466728) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is N-[(1-cyclopropylbenzimidazol-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-[(1-cyclopropylbenzimidazol-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
PubChem CID133466728
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC NameN-[(1-cyclopropylbenzimidazol-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NCc2nc3ccccc3n2C2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N6O2/c1-10-15(22(23)24)16(20(2)19-10)17-9-14-18-12-5-3-4-6-13(12)21(14)11-7-8-11/h3-6,11,17H,7-9H2,1-2H3
InChIKeyDBDGCNKKWATKTQ-UHFFFAOYSA-N
XLogP2.93
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.93
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

1,3-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazol-5-amine
CID 43533042
1,3-dimethyl-4-nitro-N-[(2-phenyloxan-3-yl)methyl]pyrazol-5-amine
CID 47983510
[4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]phenyl]methanol
CID 107232327
1,3-dimethyl-4-nitro-N-(pyridazin-3-ylmethyl)pyrazol-5-amine
CID 106832693
N-[(1-cyclopropylbenzimidazol-2-yl)methyl]-2-(2-methylphenyl)acetamide
CID 110712126
1,3-dimethyl-4-nitro-N-[(2-phenoxyphenyl)methyl]pyrazol-5-amine
CID 71883178
N-(1,4-dihydroquinazolin-2-ylmethyl)-1,3-dimethyl-4-nitropyrazol-5-amine
CID 71874505
3-[(1-cyclopropylbenzimidazol-2-yl)methylamino]-1-ethylpyrazin-2-one
CID 133466705
1-[(1-cyclopropylbenzimidazol-2-yl)methyl]-3-propylurea
CID 110747246
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 60858148
1,3-dimethyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitropyrazol-5-amine
CID 133375375
1,3-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitropyrazol-5-amine
CID 63280496

Frequently Asked Questions

What is the IUPAC name of N-[(1-cyclopropylbenzimidazol-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-[(1-cyclopropylbenzimidazol-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine (CID 133466728) is N-[(1-cyclopropylbenzimidazol-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-[(1-cyclopropylbenzimidazol-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-[(1-cyclopropylbenzimidazol-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine is Cc1nn(C)c(NCc2nc3ccccc3n2C2CC2)c1[N+](=O)[O-].
What is the InChIKey of N-[(1-cyclopropylbenzimidazol-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is DBDGCNKKWATKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2/c1-10-15(22(23)24)16(20(2)19-10)17-9-14-18-12-5-3-4-6-13(12)21(14)11-7-8-11/h3-6,11,17H,7-9H2,1-2H3.
What are the key properties of N-[(1-cyclopropylbenzimidazol-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine?
N-[(1-cyclopropylbenzimidazol-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 326.36 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyclopropylbenzimidazol-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 133466728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).