(4-chloro-1H-pyrrol-2-yl)-[4-[[4-(3-methylpyrazol-1-yl)phenyl]methylamino]piperidin-1-yl]methanone

C21H24ClN5O — CID 166269204

IUPAC(4-chloro-1H-pyrrol-2-yl)-[4-[[4-(3-methylpyrazol-1-yl)phenyl]methylamino]piperidin-1-yl]methanone
SMILESCc1ccn(-c2ccc(CNC3CCN(C(=O)c4cc(Cl)c[nH]4)CC3)cc2)n1
InChIInChI=1S/C21H24ClN5O/c1-15-6-11-27(25-15)19-4-2-16(3-5-19)13-23-18-7-9-26(10-8-18)21(28)20-12-17(22)14-24-20/h2-6,11-12,14,18,23-24H,7-10,13H2,1H3
InChIKeyQJPLXZBENGXHQP-UHFFFAOYSA-N
MW397.91 g/mol
LogP3.56
Rot. Bonds5

About (4-chloro-1H-pyrrol-2-yl)-[4-[[4-(3-methylpyrazol-1-yl)phenyl]methylamino]piperidin-1-yl]methanone

(4-chloro-1H-pyrrol-2-yl)-[4-[[4-(3-methylpyrazol-1-yl)phenyl]methylamino]piperidin-1-yl]methanone (PubChem CID 166269204) has the molecular formula C21H24ClN5O and a molecular weight of 397.91 g/mol. Its IUPAC name is (4-chloro-1H-pyrrol-2-yl)-[4-[[4-(3-methylpyrazol-1-yl)phenyl]methylamino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1H-pyrrol-2-yl)-[4-[[4-(3-methylpyrazol-1-yl)phenyl]methylamino]piperidin-1-yl]methanone
PubChem CID166269204
Molecular FormulaC21H24ClN5O
Molecular Weight397.91 g/mol
Exact Mass397.17
IUPAC Name(4-chloro-1H-pyrrol-2-yl)-[4-[[4-(3-methylpyrazol-1-yl)phenyl]methylamino]piperidin-1-yl]methanone
SMILESCc1ccn(-c2ccc(CNC3CCN(C(=O)c4cc(Cl)c[nH]4)CC3)cc2)n1
InChIInChI=1S/C21H24ClN5O/c1-15-6-11-27(25-15)19-4-2-16(3-5-19)13-23-18-7-9-26(10-8-18)21(28)20-12-17(22)14-24-20/h2-6,11-12,14,18,23-24H,7-10,13H2,1H3
InChIKeyQJPLXZBENGXHQP-UHFFFAOYSA-N
XLogP3.56
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1H-pyrrol-2-yl)-[4-[[4-(3-methylpyrazol-1-yl)phenyl]methylamino]piperidin-1-yl]methanone?
The IUPAC name of (4-chloro-1H-pyrrol-2-yl)-[4-[[4-(3-methylpyrazol-1-yl)phenyl]methylamino]piperidin-1-yl]methanone (CID 166269204) is (4-chloro-1H-pyrrol-2-yl)-[4-[[4-(3-methylpyrazol-1-yl)phenyl]methylamino]piperidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-1H-pyrrol-2-yl)-[4-[[4-(3-methylpyrazol-1-yl)phenyl]methylamino]piperidin-1-yl]methanone?
The canonical SMILES for (4-chloro-1H-pyrrol-2-yl)-[4-[[4-(3-methylpyrazol-1-yl)phenyl]methylamino]piperidin-1-yl]methanone is Cc1ccn(-c2ccc(CNC3CCN(C(=O)c4cc(Cl)c[nH]4)CC3)cc2)n1.
What is the InChIKey of (4-chloro-1H-pyrrol-2-yl)-[4-[[4-(3-methylpyrazol-1-yl)phenyl]methylamino]piperidin-1-yl]methanone?
The InChIKey is QJPLXZBENGXHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O/c1-15-6-11-27(25-15)19-4-2-16(3-5-19)13-23-18-7-9-26(10-8-18)21(28)20-12-17(22)14-24-20/h2-6,11-12,14,18,23-24H,7-10,13H2,1H3.
What are the key properties of (4-chloro-1H-pyrrol-2-yl)-[4-[[4-(3-methylpyrazol-1-yl)phenyl]methylamino]piperidin-1-yl]methanone?
(4-chloro-1H-pyrrol-2-yl)-[4-[[4-(3-methylpyrazol-1-yl)phenyl]methylamino]piperidin-1-yl]methanone has a molecular weight of 397.91 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1H-pyrrol-2-yl)-[4-[[4-(3-methylpyrazol-1-yl)phenyl]methylamino]piperidin-1-yl]methanone is sourced from PubChem (CID 166269204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).