(2R,3S)-2-[3-[7-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]piperidin-3-ol;dihydrochloride

C18H25Cl2N5O — CID 142746342

IUPAC(2R,3S)-2-[3-[7-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]piperidin-3-ol;dihydrochloride
SMILESCl.Cl.O[C@H]1CCCN[C@@H]1CCCn1cnc2cccc(-c3cn[nH]c3)c21
InChIInChI=1S/C18H23N5O.2ClH/c24-17-7-2-8-19-15(17)6-3-9-23-12-20-16-5-1-4-14(18(16)23)13-10-21-22-11-13;;/h1,4-5,10-12,15,17,19,24H,2-3,6-9H2,(H,21,22);2*1H/t15-,17+;;/m1../s1
InChIKeyMMZNLGILMIOIPR-CKDKJTBNSA-N
MW398.34 g/mol
LogP3.16
Rot. Bonds5

About (2R,3S)-2-[3-[7-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]piperidin-3-ol;dihydrochloride

(2R,3S)-2-[3-[7-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]piperidin-3-ol;dihydrochloride (PubChem CID 142746342) has the molecular formula C18H25Cl2N5O and a molecular weight of 398.34 g/mol. Its IUPAC name is (2R,3S)-2-[3-[7-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]piperidin-3-ol;dihydrochloride.

Molecular Properties

Compound Name(2R,3S)-2-[3-[7-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]piperidin-3-ol;dihydrochloride
PubChem CID142746342
Molecular FormulaC18H25Cl2N5O
Molecular Weight398.34 g/mol
Exact Mass397.14
IUPAC Name(2R,3S)-2-[3-[7-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]piperidin-3-ol;dihydrochloride
SMILESCl.Cl.O[C@H]1CCCN[C@@H]1CCCn1cnc2cccc(-c3cn[nH]c3)c21
InChIInChI=1S/C18H23N5O.2ClH/c24-17-7-2-8-19-15(17)6-3-9-23-12-20-16-5-1-4-14(18(16)23)13-10-21-22-11-13;;/h1,4-5,10-12,15,17,19,24H,2-3,6-9H2,(H,21,22);2*1H/t15-,17+;;/m1../s1
InChIKeyMMZNLGILMIOIPR-CKDKJTBNSA-N
XLogP3.16
TPSA78.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(6,7-difluorobenzimidazol-1-yl)propyl]piperidin-3-ol
CID 135304147
(2R,3S)-2-[3-(6-bromo-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride
CID 142746355
(2R,3S)-2-[3-[5-chloro-7-(3-fluorophenyl)benzimidazol-1-yl]propyl]piperidin-3-ol
CID 135304685
(2R,3S)-2-[3-(5-chloro-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol;dihydrochloride
CID 135304282
(2R,3S)-2-[3-(6-chloroimidazo[4,5-c]pyridin-1-yl)propyl]piperidin-3-ol;dihydrochloride
CID 142746476
1-[(2R,3S)-3-hydroxypiperidin-2-yl]-3-[7-(4-methylphenyl)benzimidazol-1-yl]propan-2-one
CID 134251584
(2R,3S)-2-[3-[5-chloro-7-(4-methylthiophen-3-yl)benzimidazol-1-yl]propyl]piperidin-3-ol
CID 135304119
(2R,3S)-2-[3-(5-bromo-7-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol
CID 135304185
5-[6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]benzimidazol-4-yl]-1-methylpyridin-2-one
CID 135304121
(2R,3S)-2-[3-[5-chloro-7-(3-methylimidazol-4-yl)benzimidazol-1-yl]propyl]piperidin-3-ol;methane
CID 158060116
(2R,3S)-2-[3-(6-chloroimidazo[4,5-c]pyridin-1-yl)propyl]piperidin-3-ol
CID 135304307
(2R,3S)-2-[3-(6-fluorobenzimidazol-1-yl)propyl]piperidin-3-ol
CID 142411668

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[3-[7-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]piperidin-3-ol;dihydrochloride?
The IUPAC name of (2R,3S)-2-[3-[7-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]piperidin-3-ol;dihydrochloride (CID 142746342) is (2R,3S)-2-[3-[7-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]piperidin-3-ol;dihydrochloride.
What is the SMILES notation for (2R,3S)-2-[3-[7-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]piperidin-3-ol;dihydrochloride?
The canonical SMILES for (2R,3S)-2-[3-[7-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]piperidin-3-ol;dihydrochloride is Cl.Cl.O[C@H]1CCCN[C@@H]1CCCn1cnc2cccc(-c3cn[nH]c3)c21.
What is the InChIKey of (2R,3S)-2-[3-[7-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]piperidin-3-ol;dihydrochloride?
The InChIKey is MMZNLGILMIOIPR-CKDKJTBNSA-N. The full InChI is InChI=1S/C18H23N5O.2ClH/c24-17-7-2-8-19-15(17)6-3-9-23-12-20-16-5-1-4-14(18(16)23)13-10-21-22-11-13;;/h1,4-5,10-12,15,17,19,24H,2-3,6-9H2,(H,21,22);2*1H/t15-,17+;;/m1../s1.
What are the key properties of (2R,3S)-2-[3-[7-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]piperidin-3-ol;dihydrochloride?
(2R,3S)-2-[3-[7-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]piperidin-3-ol;dihydrochloride has a molecular weight of 398.34 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[3-[7-(1H-pyrazol-4-yl)benzimidazol-1-yl]propyl]piperidin-3-ol;dihydrochloride is sourced from PubChem (CID 142746342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).