(4-chloro-1-methylpyrrol-2-yl)-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone

C13H20ClN3O2 — CID 95353536

IUPAC(4-chloro-1-methylpyrrol-2-yl)-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
SMILESC[C@H](O)CN1CCN(C(=O)c2cc(Cl)cn2C)CC1
InChIInChI=1S/C13H20ClN3O2/c1-10(18)8-16-3-5-17(6-4-16)13(19)12-7-11(14)9-15(12)2/h7,9-10,18H,3-6,8H2,1-2H3/t10-/m0/s1
InChIKeyZEOLFXVRTDEAPE-JTQLQIEISA-N
MW285.78 g/mol
LogP0.82
Rot. Bonds3

About (4-chloro-1-methylpyrrol-2-yl)-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone

(4-chloro-1-methylpyrrol-2-yl)-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone (PubChem CID 95353536) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.78 g/mol. Its IUPAC name is (4-chloro-1-methylpyrrol-2-yl)-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1-methylpyrrol-2-yl)-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
PubChem CID95353536
Molecular FormulaC13H20ClN3O2
Molecular Weight285.78 g/mol
Exact Mass285.12
IUPAC Name(4-chloro-1-methylpyrrol-2-yl)-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
SMILESC[C@H](O)CN1CCN(C(=O)c2cc(Cl)cn2C)CC1
InChIInChI=1S/C13H20ClN3O2/c1-10(18)8-16-3-5-17(6-4-16)13(19)12-7-11(14)9-15(12)2/h7,9-10,18H,3-6,8H2,1-2H3/t10-/m0/s1
InChIKeyZEOLFXVRTDEAPE-JTQLQIEISA-N
XLogP0.82
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(4-chloro-1-methylpyrrole-2-carbonyl)piperazin-1-yl]propanoic acid
CID 43522122
(4-chloro-1-methylpyrrol-2-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 56810671
(4-chloro-1-methylpyrrol-2-yl)-[4-(1,2-dihydroxyethyl)piperidin-1-yl]methanone
CID 137336230
(2,5-dichlorophenyl)-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95337497
(5-chloro-2-fluorophenyl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95351618
(4-chloro-1-methylpyrrol-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 56810688
2-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid
CID 78980614
(4-chloro-1-methylpyrrol-2-yl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563732
(2,4-dimethylphenyl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 56779839
(1-ethylindol-2-yl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95607135
(5-chloro-2-propan-2-yloxyphenyl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 56779930
[4-(2-hydroxypropyl)piperazin-1-yl]-(3-methoxy-1-methylpyrazol-4-yl)methanone
CID 71783270

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-methylpyrrol-2-yl)-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone?
The IUPAC name of (4-chloro-1-methylpyrrol-2-yl)-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone (CID 95353536) is (4-chloro-1-methylpyrrol-2-yl)-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-1-methylpyrrol-2-yl)-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-1-methylpyrrol-2-yl)-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone is C[C@H](O)CN1CCN(C(=O)c2cc(Cl)cn2C)CC1.
What is the InChIKey of (4-chloro-1-methylpyrrol-2-yl)-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone?
The InChIKey is ZEOLFXVRTDEAPE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-10(18)8-16-3-5-17(6-4-16)13(19)12-7-11(14)9-15(12)2/h7,9-10,18H,3-6,8H2,1-2H3/t10-/m0/s1.
What are the key properties of (4-chloro-1-methylpyrrol-2-yl)-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone?
(4-chloro-1-methylpyrrol-2-yl)-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone has a molecular weight of 285.78 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-methylpyrrol-2-yl)-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone is sourced from PubChem (CID 95353536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).