1-(2-ethylbenzimidazol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol

C15H17N5O3 — CID 111476128

IUPAC1-(2-ethylbenzimidazol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCCc1nc2ccccc2n1CC(O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C15H17N5O3/c1-2-15-17-13-5-3-4-6-14(13)19(15)10-12(21)9-18-8-11(7-16-18)20(22)23/h3-8,12,21H,2,9-10H2,1H3
InChIKeyUSRVXXRAENTSBR-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.76
Rot. Bonds6

About 1-(2-ethylbenzimidazol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol

1-(2-ethylbenzimidazol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol (PubChem CID 111476128) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is 1-(2-ethylbenzimidazol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(2-ethylbenzimidazol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
PubChem CID111476128
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name1-(2-ethylbenzimidazol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
SMILESCCc1nc2ccccc2n1CC(O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C15H17N5O3/c1-2-15-17-13-5-3-4-6-14(13)19(15)10-12(21)9-18-8-11(7-16-18)20(22)23/h3-8,12,21H,2,9-10H2,1H3
InChIKeyUSRVXXRAENTSBR-UHFFFAOYSA-N
XLogP1.76
TPSA99.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.76
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

(2S)-1-(2-ethylbenzimidazol-1-yl)propan-2-ol
CID 51975802
1-(2-ethylbenzimidazol-1-yl)-3-piperazin-1-ylpropan-2-ol
CID 65449453
1-(2-ethylbenzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 3144476
1-(2-ethyl-3,4-dihydro-2H-quinolin-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 111750633
1-(4-nitropyrazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166033
3-(2-ethylbenzimidazol-1-yl)-1,1,1-trifluoropropan-2-ol
CID 63902276
1-(4-nitropyrazol-1-yl)-3-(3,4,5-trimethylpyrazol-1-yl)propan-2-ol
CID 91662465
1-(4-nitropyrazol-1-yl)-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propan-2-ol
CID 79358249
1-[2-[(2,6-dimethylphenoxy)methyl]benzimidazol-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 156620754
(2R)-1-(2-ethylbenzimidazol-1-yl)-3-(4-ethylphenoxy)propan-2-ol
CID 27408227
(2S)-1-(2,6-dimethylphenoxy)-3-(2-ethylbenzimidazol-1-yl)propan-2-ol
CID 40532798
1-(2-propylbenzimidazol-1-yl)butan-2-ol
CID 112632256

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbenzimidazol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The IUPAC name of 1-(2-ethylbenzimidazol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol (CID 111476128) is 1-(2-ethylbenzimidazol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(2-ethylbenzimidazol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(2-ethylbenzimidazol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol is CCc1nc2ccccc2n1CC(O)Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-(2-ethylbenzimidazol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol?
The InChIKey is USRVXXRAENTSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-2-15-17-13-5-3-4-6-14(13)19(15)10-12(21)9-18-8-11(7-16-18)20(22)23/h3-8,12,21H,2,9-10H2,1H3.
What are the key properties of 1-(2-ethylbenzimidazol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol?
1-(2-ethylbenzimidazol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol has a molecular weight of 315.33 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbenzimidazol-1-yl)-3-(4-nitropyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 111476128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).