(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(3-nitropyrazol-1-yl)propan-2-ol

C15H17N5O3 — CID 99816161

IUPAC(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(3-nitropyrazol-1-yl)propan-2-ol
SMILESCc1cc2ncn(C[C@H](O)Cn3ccc([N+](=O)[O-])n3)c2cc1C
InChIInChI=1S/C15H17N5O3/c1-10-5-13-14(6-11(10)2)18(9-16-13)7-12(21)8-19-4-3-15(17-19)20(22)23/h3-6,9,12,21H,7-8H2,1-2H3/t12-/m0/s1
InChIKeyUTIVURMLEJZCGG-LBPRGKRZSA-N
MW315.33 g/mol
LogP1.82
Rot. Bonds5

About (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(3-nitropyrazol-1-yl)propan-2-ol

(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(3-nitropyrazol-1-yl)propan-2-ol (PubChem CID 99816161) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(3-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(3-nitropyrazol-1-yl)propan-2-ol
PubChem CID99816161
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(3-nitropyrazol-1-yl)propan-2-ol
SMILESCc1cc2ncn(C[C@H](O)Cn3ccc([N+](=O)[O-])n3)c2cc1C
InChIInChI=1S/C15H17N5O3/c1-10-5-13-14(6-11(10)2)18(9-16-13)7-12(21)8-19-4-3-15(17-19)20(22)23/h3-6,9,12,21H,7-8H2,1-2H3/t12-/m0/s1
InChIKeyUTIVURMLEJZCGG-LBPRGKRZSA-N
XLogP1.82
TPSA99.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.82
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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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(3-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(3-nitropyrazol-1-yl)propan-2-ol (CID 99816161) is (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(3-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(3-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(3-nitropyrazol-1-yl)propan-2-ol is Cc1cc2ncn(C[C@H](O)Cn3ccc([N+](=O)[O-])n3)c2cc1C.
What is the InChIKey of (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(3-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is UTIVURMLEJZCGG-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-10-5-13-14(6-11(10)2)18(9-16-13)7-12(21)8-19-4-3-15(17-19)20(22)23/h3-6,9,12,21H,7-8H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(3-nitropyrazol-1-yl)propan-2-ol?
(2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(3-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 315.33 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(3-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 99816161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).