[3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]phenyl]-(3,3-dimethylpiperidin-1-yl)methanone

C23H25ClN4O — CID 44526666

IUPAC[3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]phenyl]-(3,3-dimethylpiperidin-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2cccc(-n3nc(-c4ccc(Cl)cc4)cc3N)c2)C1
InChIInChI=1S/C23H25ClN4O/c1-23(2)11-4-12-27(15-23)22(29)17-5-3-6-19(13-17)28-21(25)14-20(26-28)16-7-9-18(24)10-8-16/h3,5-10,13-14H,4,11-12,15,25H2,1-2H3
InChIKeyCXDJHOIRMUPWCR-UHFFFAOYSA-N
MW408.93 g/mol
LogP5.04
Rot. Bonds3

About [3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]phenyl]-(3,3-dimethylpiperidin-1-yl)methanone

[3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]phenyl]-(3,3-dimethylpiperidin-1-yl)methanone (PubChem CID 44526666) has the molecular formula C23H25ClN4O and a molecular weight of 408.93 g/mol. Its IUPAC name is [3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]phenyl]-(3,3-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]phenyl]-(3,3-dimethylpiperidin-1-yl)methanone
PubChem CID44526666
Molecular FormulaC23H25ClN4O
Molecular Weight408.93 g/mol
Exact Mass408.17
IUPAC Name[3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]phenyl]-(3,3-dimethylpiperidin-1-yl)methanone
SMILESCC1(C)CCCN(C(=O)c2cccc(-n3nc(-c4ccc(Cl)cc4)cc3N)c2)C1
InChIInChI=1S/C23H25ClN4O/c1-23(2)11-4-12-27(15-23)22(29)17-5-3-6-19(13-17)28-21(25)14-20(26-28)16-7-9-18(24)10-8-16/h3,5-10,13-14H,4,11-12,15,25H2,1-2H3
InChIKeyCXDJHOIRMUPWCR-UHFFFAOYSA-N
XLogP5.04
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.93
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]phenyl]-(3,3-dimethylpiperidin-1-yl)methanone?
The IUPAC name of [3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]phenyl]-(3,3-dimethylpiperidin-1-yl)methanone (CID 44526666) is [3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]phenyl]-(3,3-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]phenyl]-(3,3-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for [3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]phenyl]-(3,3-dimethylpiperidin-1-yl)methanone is CC1(C)CCCN(C(=O)c2cccc(-n3nc(-c4ccc(Cl)cc4)cc3N)c2)C1.
What is the InChIKey of [3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]phenyl]-(3,3-dimethylpiperidin-1-yl)methanone?
The InChIKey is CXDJHOIRMUPWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O/c1-23(2)11-4-12-27(15-23)22(29)17-5-3-6-19(13-17)28-21(25)14-20(26-28)16-7-9-18(24)10-8-16/h3,5-10,13-14H,4,11-12,15,25H2,1-2H3.
What are the key properties of [3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]phenyl]-(3,3-dimethylpiperidin-1-yl)methanone?
[3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]phenyl]-(3,3-dimethylpiperidin-1-yl)methanone has a molecular weight of 408.93 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]phenyl]-(3,3-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 44526666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).