[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-cyclohexylmethanone;hydrochloride

C20H28Cl2N4OS — CID 122508976

IUPAC[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-cyclohexylmethanone;hydrochloride
SMILESCl.O=C(C1CCCCC1)n1nc(C2CCNCC2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C20H27ClN4OS.ClH/c21-18-7-6-16(27-18)13-23-19-12-17(14-8-10-22-11-9-14)24-25(19)20(26)15-4-2-1-3-5-15;/h6-7,12,14-15,22-23H,1-5,8-11,13H2;1H
InChIKeyFUVCMWRORLDBQA-UHFFFAOYSA-N
MW443.44 g/mol
LogP5.32
Rot. Bonds5

About [5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-cyclohexylmethanone;hydrochloride

[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-cyclohexylmethanone;hydrochloride (PubChem CID 122508976) has the molecular formula C20H28Cl2N4OS and a molecular weight of 443.44 g/mol. Its IUPAC name is [5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-cyclohexylmethanone;hydrochloride.

Molecular Properties

Compound Name[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-cyclohexylmethanone;hydrochloride
PubChem CID122508976
Molecular FormulaC20H28Cl2N4OS
Molecular Weight443.44 g/mol
Exact Mass442.14
IUPAC Name[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-cyclohexylmethanone;hydrochloride
SMILESCl.O=C(C1CCCCC1)n1nc(C2CCNCC2)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C20H27ClN4OS.ClH/c21-18-7-6-16(27-18)13-23-19-12-17(14-8-10-22-11-9-14)24-25(19)20(26)15-4-2-1-3-5-15;/h6-7,12,14-15,22-23H,1-5,8-11,13H2;1H
InChIKeyFUVCMWRORLDBQA-UHFFFAOYSA-N
XLogP5.32
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.44
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-cyclohexylmethanone;hydrochloride?
The IUPAC name of [5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-cyclohexylmethanone;hydrochloride (CID 122508976) is [5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-cyclohexylmethanone;hydrochloride.
What is the SMILES notation for [5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-cyclohexylmethanone;hydrochloride?
The canonical SMILES for [5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-cyclohexylmethanone;hydrochloride is Cl.O=C(C1CCCCC1)n1nc(C2CCNCC2)cc1NCc1ccc(Cl)s1.
What is the InChIKey of [5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-cyclohexylmethanone;hydrochloride?
The InChIKey is FUVCMWRORLDBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4OS.ClH/c21-18-7-6-16(27-18)13-23-19-12-17(14-8-10-22-11-9-14)24-25(19)20(26)15-4-2-1-3-5-15;/h6-7,12,14-15,22-23H,1-5,8-11,13H2;1H.
What are the key properties of [5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-cyclohexylmethanone;hydrochloride?
[5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-cyclohexylmethanone;hydrochloride has a molecular weight of 443.44 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-chlorothiophen-2-yl)methylamino]-3-piperidin-4-ylpyrazol-1-yl]-cyclohexylmethanone;hydrochloride is sourced from PubChem (CID 122508976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).