2-[3-(3-chlorophenyl)-1-[4-(2-piperidin-1-ylethyl)phenyl]pyrazol-4-yl]-N-propan-2-ylacetamide

C27H33ClN4O — CID 86581315

IUPAC2-[3-(3-chlorophenyl)-1-[4-(2-piperidin-1-ylethyl)phenyl]pyrazol-4-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cc1cn(-c2ccc(CCN3CCCCC3)cc2)nc1-c1cccc(Cl)c1
InChIInChI=1S/C27H33ClN4O/c1-20(2)29-26(33)18-23-19-32(30-27(23)22-7-6-8-24(28)17-22)25-11-9-21(10-12-25)13-16-31-14-4-3-5-15-31/h6-12,17,19-20H,3-5,13-16,18H2,1-2H3,(H,29,33)
InChIKeyHHRJHJLTVNCGJV-UHFFFAOYSA-N
MW465.04 g/mol
LogP5.29
Rot. Bonds8

About 2-[3-(3-chlorophenyl)-1-[4-(2-piperidin-1-ylethyl)phenyl]pyrazol-4-yl]-N-propan-2-ylacetamide

2-[3-(3-chlorophenyl)-1-[4-(2-piperidin-1-ylethyl)phenyl]pyrazol-4-yl]-N-propan-2-ylacetamide (PubChem CID 86581315) has the molecular formula C27H33ClN4O and a molecular weight of 465.04 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)-1-[4-(2-piperidin-1-ylethyl)phenyl]pyrazol-4-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)-1-[4-(2-piperidin-1-ylethyl)phenyl]pyrazol-4-yl]-N-propan-2-ylacetamide
PubChem CID86581315
Molecular FormulaC27H33ClN4O
Molecular Weight465.04 g/mol
Exact Mass464.23
IUPAC Name2-[3-(3-chlorophenyl)-1-[4-(2-piperidin-1-ylethyl)phenyl]pyrazol-4-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cc1cn(-c2ccc(CCN3CCCCC3)cc2)nc1-c1cccc(Cl)c1
InChIInChI=1S/C27H33ClN4O/c1-20(2)29-26(33)18-23-19-32(30-27(23)22-7-6-8-24(28)17-22)25-11-9-21(10-12-25)13-16-31-14-4-3-5-15-31/h6-12,17,19-20H,3-5,13-16,18H2,1-2H3,(H,29,33)
InChIKeyHHRJHJLTVNCGJV-UHFFFAOYSA-N
XLogP5.29
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.04
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)-1-[4-(2-piperidin-1-ylethyl)phenyl]pyrazol-4-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-(3-chlorophenyl)-1-[4-(2-piperidin-1-ylethyl)phenyl]pyrazol-4-yl]-N-propan-2-ylacetamide (CID 86581315) is 2-[3-(3-chlorophenyl)-1-[4-(2-piperidin-1-ylethyl)phenyl]pyrazol-4-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-(3-chlorophenyl)-1-[4-(2-piperidin-1-ylethyl)phenyl]pyrazol-4-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-(3-chlorophenyl)-1-[4-(2-piperidin-1-ylethyl)phenyl]pyrazol-4-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)Cc1cn(-c2ccc(CCN3CCCCC3)cc2)nc1-c1cccc(Cl)c1.
What is the InChIKey of 2-[3-(3-chlorophenyl)-1-[4-(2-piperidin-1-ylethyl)phenyl]pyrazol-4-yl]-N-propan-2-ylacetamide?
The InChIKey is HHRJHJLTVNCGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O/c1-20(2)29-26(33)18-23-19-32(30-27(23)22-7-6-8-24(28)17-22)25-11-9-21(10-12-25)13-16-31-14-4-3-5-15-31/h6-12,17,19-20H,3-5,13-16,18H2,1-2H3,(H,29,33).
What are the key properties of 2-[3-(3-chlorophenyl)-1-[4-(2-piperidin-1-ylethyl)phenyl]pyrazol-4-yl]-N-propan-2-ylacetamide?
2-[3-(3-chlorophenyl)-1-[4-(2-piperidin-1-ylethyl)phenyl]pyrazol-4-yl]-N-propan-2-ylacetamide has a molecular weight of 465.04 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)-1-[4-(2-piperidin-1-ylethyl)phenyl]pyrazol-4-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 86581315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).