(3S)-3-[4-(4-chloro-1H-pyrrol-2-yl)imidazol-1-yl]piperidine

C12H15ClN4 — CID 174544445

IUPAC(3S)-3-[4-(4-chloro-1H-pyrrol-2-yl)imidazol-1-yl]piperidine
SMILESClc1c[nH]c(-c2cn([C@H]3CCCNC3)cn2)c1
InChIInChI=1S/C12H15ClN4/c13-9-4-11(15-5-9)12-7-17(8-16-12)10-2-1-3-14-6-10/h4-5,7-8,10,14-15H,1-3,6H2/t10-/m0/s1
InChIKeyNGJIOTILNOXMAC-JTQLQIEISA-N
MW250.73 g/mol
LogP2.46
Rot. Bonds2

About (3S)-3-[4-(4-chloro-1H-pyrrol-2-yl)imidazol-1-yl]piperidine

(3S)-3-[4-(4-chloro-1H-pyrrol-2-yl)imidazol-1-yl]piperidine (PubChem CID 174544445) has the molecular formula C12H15ClN4 and a molecular weight of 250.73 g/mol. Its IUPAC name is (3S)-3-[4-(4-chloro-1H-pyrrol-2-yl)imidazol-1-yl]piperidine.

Molecular Properties

Compound Name(3S)-3-[4-(4-chloro-1H-pyrrol-2-yl)imidazol-1-yl]piperidine
PubChem CID174544445
Molecular FormulaC12H15ClN4
Molecular Weight250.73 g/mol
Exact Mass250.10
IUPAC Name(3S)-3-[4-(4-chloro-1H-pyrrol-2-yl)imidazol-1-yl]piperidine
SMILESClc1c[nH]c(-c2cn([C@H]3CCCNC3)cn2)c1
InChIInChI=1S/C12H15ClN4/c13-9-4-11(15-5-9)12-7-17(8-16-12)10-2-1-3-14-6-10/h4-5,7-8,10,14-15H,1-3,6H2/t10-/m0/s1
InChIKeyNGJIOTILNOXMAC-JTQLQIEISA-N
XLogP2.46
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[4-(4-fluorophenyl)imidazol-1-yl]piperidine
CID 175254745
4-oxo-1-piperidin-3-ylpyrimidine-5-carboxylic acid
CID 115114288
(3S)-3-pyrrol-1-ylpiperidine
CID 95378995
(3R)-3-pyrrol-1-ylpiperidine
CID 95378994
3-(4-bromo-5-chloropyrazol-1-yl)piperidine
CID 83672051
3-(3,5-dimethylpyrazol-1-yl)piperidine
CID 54592912
7-piperidin-3-yl-7-azabicyclo[2.2.1]heptane
CID 130915029
N-methyl-N-[(2-methylfuran-3-yl)methyl]-1-piperidin-3-ylimidazole-4-carboxamide
CID 167833392
3-(5-chloro-4-nitropyrazol-1-yl)piperidine
CID 146481316
N-(azepan-4-yl)-4-chloro-1H-pyrrole-2-carboxamide
CID 105060146
1-piperidin-3-ylimidazo[4,5-c]pyridin-6-amine
CID 67517127
5-chloro-2-[4-(1-piperidin-3-ylpyrazol-3-yl)phenoxy]pyridine
CID 175006327

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(4-chloro-1H-pyrrol-2-yl)imidazol-1-yl]piperidine?
The IUPAC name of (3S)-3-[4-(4-chloro-1H-pyrrol-2-yl)imidazol-1-yl]piperidine (CID 174544445) is (3S)-3-[4-(4-chloro-1H-pyrrol-2-yl)imidazol-1-yl]piperidine.
What is the SMILES notation for (3S)-3-[4-(4-chloro-1H-pyrrol-2-yl)imidazol-1-yl]piperidine?
The canonical SMILES for (3S)-3-[4-(4-chloro-1H-pyrrol-2-yl)imidazol-1-yl]piperidine is Clc1c[nH]c(-c2cn([C@H]3CCCNC3)cn2)c1.
What is the InChIKey of (3S)-3-[4-(4-chloro-1H-pyrrol-2-yl)imidazol-1-yl]piperidine?
The InChIKey is NGJIOTILNOXMAC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15ClN4/c13-9-4-11(15-5-9)12-7-17(8-16-12)10-2-1-3-14-6-10/h4-5,7-8,10,14-15H,1-3,6H2/t10-/m0/s1.
What are the key properties of (3S)-3-[4-(4-chloro-1H-pyrrol-2-yl)imidazol-1-yl]piperidine?
(3S)-3-[4-(4-chloro-1H-pyrrol-2-yl)imidazol-1-yl]piperidine has a molecular weight of 250.73 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(4-chloro-1H-pyrrol-2-yl)imidazol-1-yl]piperidine is sourced from PubChem (CID 174544445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).