1-[4-[1-(4-chlorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one

C31H37ClN4O2 — CID 67976949

IUPAC1-[4-[1-(4-chlorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(c2c(C(=O)N3CCC(c4ccccc4)C3)cnn2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C31H37ClN4O2/c1-31(2,3)19-28(37)34-16-13-23(14-17-34)29-27(20-33-36(29)26-11-9-25(32)10-12-26)30(38)35-18-15-24(21-35)22-7-5-4-6-8-22/h4-12,20,23-24H,13-19,21H2,1-3H3
InChIKeyZVAZLXMAYAUWMZ-UHFFFAOYSA-N
MW533.12 g/mol
LogP6.30
Rot. Bonds5

About 1-[4-[1-(4-chlorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one

1-[4-[1-(4-chlorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 67976949) has the molecular formula C31H37ClN4O2 and a molecular weight of 533.12 g/mol. Its IUPAC name is 1-[4-[1-(4-chlorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[1-(4-chlorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID67976949
Molecular FormulaC31H37ClN4O2
Molecular Weight533.12 g/mol
Exact Mass532.26
IUPAC Name1-[4-[1-(4-chlorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(c2c(C(=O)N3CCC(c4ccccc4)C3)cnn2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C31H37ClN4O2/c1-31(2,3)19-28(37)34-16-13-23(14-17-34)29-27(20-33-36(29)26-11-9-25(32)10-12-26)30(38)35-18-15-24(21-35)22-7-5-4-6-8-22/h4-12,20,23-24H,13-19,21H2,1-3H3
InChIKeyZVAZLXMAYAUWMZ-UHFFFAOYSA-N
XLogP6.30
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.12
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-chlorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[1-(4-chlorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one (CID 67976949) is 1-[4-[1-(4-chlorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[1-(4-chlorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[1-(4-chlorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCC(c2c(C(=O)N3CCC(c4ccccc4)C3)cnn2-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[1-(4-chlorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is ZVAZLXMAYAUWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN4O2/c1-31(2,3)19-28(37)34-16-13-23(14-17-34)29-27(20-33-36(29)26-11-9-25(32)10-12-26)30(38)35-18-15-24(21-35)22-7-5-4-6-8-22/h4-12,20,23-24H,13-19,21H2,1-3H3.
What are the key properties of 1-[4-[1-(4-chlorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-[1-(4-chlorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 533.12 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-chlorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 67976949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).