N-[1-(1H-benzimidazol-2-yl)azetidin-3-yl]-1,3-dimethyl-4-nitropyrazol-5-amine

C15H17N7O2 — CID 167860443

IUPACN-[1-(1H-benzimidazol-2-yl)azetidin-3-yl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NC2CN(c3nc4ccccc4[nH]3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N7O2/c1-9-13(22(23)24)14(20(2)19-9)16-10-7-21(8-10)15-17-11-5-3-4-6-12(11)18-15/h3-6,10,16H,7-8H2,1-2H3,(H,17,18)
InChIKeyMPWVTIWOTDWHTC-UHFFFAOYSA-N
MW327.35 g/mol
LogP1.81
Rot. Bonds4

About N-[1-(1H-benzimidazol-2-yl)azetidin-3-yl]-1,3-dimethyl-4-nitropyrazol-5-amine

N-[1-(1H-benzimidazol-2-yl)azetidin-3-yl]-1,3-dimethyl-4-nitropyrazol-5-amine (PubChem CID 167860443) has the molecular formula C15H17N7O2 and a molecular weight of 327.35 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)azetidin-3-yl]-1,3-dimethyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)azetidin-3-yl]-1,3-dimethyl-4-nitropyrazol-5-amine
PubChem CID167860443
Molecular FormulaC15H17N7O2
Molecular Weight327.35 g/mol
Exact Mass327.14
IUPAC NameN-[1-(1H-benzimidazol-2-yl)azetidin-3-yl]-1,3-dimethyl-4-nitropyrazol-5-amine
SMILESCc1nn(C)c(NC2CN(c3nc4ccccc4[nH]3)C2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N7O2/c1-9-13(22(23)24)14(20(2)19-9)16-10-7-21(8-10)15-17-11-5-3-4-6-12(11)18-15/h3-6,10,16H,7-8H2,1-2H3,(H,17,18)
InChIKeyMPWVTIWOTDWHTC-UHFFFAOYSA-N
XLogP1.81
TPSA104.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 51.81
H-Bond Donors ≤ 52
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-4-nitro-N-pyrrolidin-3-ylpyrazol-5-amine
CID 62381165
1,3-dimethyl-4-nitro-N-(3,3,5,5-tetramethylcyclohexyl)pyrazol-5-amine
CID 103967180
N-[(1-cyclopropylbenzimidazol-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 133466728
N-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-1,3-dimethyl-4-nitropyrazol-5-amine
CID 133387488
(1,3-dimethyl-4-nitropyrazol-5-yl)hydrazine
CID 3537257
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethanone
CID 110376496
2-[1-(1,3-dimethyl-4-nitropyrazol-5-yl)azetidin-3-yl]-1,3-benzothiazole
CID 71853089
1,3-dimethyl-4-nitro-N-pyrrol-1-ylpyrazol-5-amine
CID 79107523
1-(1H-benzimidazol-2-yl)-N-[(1-methylimidazol-4-yl)methyl]piperidin-3-amine
CID 167908009
tert-butyl N-[1-(1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632096
trans-(1R,2R)-2-N-(1,3-dimethyl-4-nitropyrazol-5-yl)cyclohexane-1,2-diamine
CID 93453939
1,3-dimethyl-4-nitro-N-(pyridazin-3-ylmethyl)pyrazol-5-amine
CID 106832693

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)azetidin-3-yl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)azetidin-3-yl]-1,3-dimethyl-4-nitropyrazol-5-amine (CID 167860443) is N-[1-(1H-benzimidazol-2-yl)azetidin-3-yl]-1,3-dimethyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)azetidin-3-yl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)azetidin-3-yl]-1,3-dimethyl-4-nitropyrazol-5-amine is Cc1nn(C)c(NC2CN(c3nc4ccccc4[nH]3)C2)c1[N+](=O)[O-].
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)azetidin-3-yl]-1,3-dimethyl-4-nitropyrazol-5-amine?
The InChIKey is MPWVTIWOTDWHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7O2/c1-9-13(22(23)24)14(20(2)19-9)16-10-7-21(8-10)15-17-11-5-3-4-6-12(11)18-15/h3-6,10,16H,7-8H2,1-2H3,(H,17,18).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)azetidin-3-yl]-1,3-dimethyl-4-nitropyrazol-5-amine?
N-[1-(1H-benzimidazol-2-yl)azetidin-3-yl]-1,3-dimethyl-4-nitropyrazol-5-amine has a molecular weight of 327.35 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)azetidin-3-yl]-1,3-dimethyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 167860443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).