N-[3-[4-(2-cyclohexyl-2-oxoethyl)phenyl]-1-methylpyrazol-5-yl]benzamide

C25H27N3O2 — CID 176857968

IUPACN-[3-[4-(2-cyclohexyl-2-oxoethyl)phenyl]-1-methylpyrazol-5-yl]benzamide
SMILESCn1nc(-c2ccc(CC(=O)C3CCCCC3)cc2)cc1NC(=O)c1ccccc1
InChIInChI=1S/C25H27N3O2/c1-28-24(26-25(30)21-10-6-3-7-11-21)17-22(27-28)19-14-12-18(13-15-19)16-23(29)20-8-4-2-5-9-20/h3,6-7,10-15,17,20H,2,4-5,8-9,16H2,1H3,(H,26,30)
InChIKeyUVDILSPTJSDDOU-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.03
Rot. Bonds6

About N-[3-[4-(2-cyclohexyl-2-oxoethyl)phenyl]-1-methylpyrazol-5-yl]benzamide

N-[3-[4-(2-cyclohexyl-2-oxoethyl)phenyl]-1-methylpyrazol-5-yl]benzamide (PubChem CID 176857968) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[3-[4-(2-cyclohexyl-2-oxoethyl)phenyl]-1-methylpyrazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[3-[4-(2-cyclohexyl-2-oxoethyl)phenyl]-1-methylpyrazol-5-yl]benzamide
PubChem CID176857968
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC NameN-[3-[4-(2-cyclohexyl-2-oxoethyl)phenyl]-1-methylpyrazol-5-yl]benzamide
SMILESCn1nc(-c2ccc(CC(=O)C3CCCCC3)cc2)cc1NC(=O)c1ccccc1
InChIInChI=1S/C25H27N3O2/c1-28-24(26-25(30)21-10-6-3-7-11-21)17-22(27-28)19-14-12-18(13-15-19)16-23(29)20-8-4-2-5-9-20/h3,6-7,10-15,17,20H,2,4-5,8-9,16H2,1H3,(H,26,30)
InChIKeyUVDILSPTJSDDOU-UHFFFAOYSA-N
XLogP5.03
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-cyclohexyl-2-oxoethyl)phenyl]-1-methylpyrazol-5-yl]benzamide?
The IUPAC name of N-[3-[4-(2-cyclohexyl-2-oxoethyl)phenyl]-1-methylpyrazol-5-yl]benzamide (CID 176857968) is N-[3-[4-(2-cyclohexyl-2-oxoethyl)phenyl]-1-methylpyrazol-5-yl]benzamide.
What is the SMILES notation for N-[3-[4-(2-cyclohexyl-2-oxoethyl)phenyl]-1-methylpyrazol-5-yl]benzamide?
The canonical SMILES for N-[3-[4-(2-cyclohexyl-2-oxoethyl)phenyl]-1-methylpyrazol-5-yl]benzamide is Cn1nc(-c2ccc(CC(=O)C3CCCCC3)cc2)cc1NC(=O)c1ccccc1.
What is the InChIKey of N-[3-[4-(2-cyclohexyl-2-oxoethyl)phenyl]-1-methylpyrazol-5-yl]benzamide?
The InChIKey is UVDILSPTJSDDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-28-24(26-25(30)21-10-6-3-7-11-21)17-22(27-28)19-14-12-18(13-15-19)16-23(29)20-8-4-2-5-9-20/h3,6-7,10-15,17,20H,2,4-5,8-9,16H2,1H3,(H,26,30).
What are the key properties of N-[3-[4-(2-cyclohexyl-2-oxoethyl)phenyl]-1-methylpyrazol-5-yl]benzamide?
N-[3-[4-(2-cyclohexyl-2-oxoethyl)phenyl]-1-methylpyrazol-5-yl]benzamide has a molecular weight of 401.51 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-cyclohexyl-2-oxoethyl)phenyl]-1-methylpyrazol-5-yl]benzamide is sourced from PubChem (CID 176857968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).