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

C26H28ClN3O2 — CID 176857954

IUPAC2-chloro-N-[4-[5-(2-cycloheptyl-2-oxoethyl)-1-methylpyrazol-3-yl]phenyl]benzamide
SMILESCn1nc(-c2ccc(NC(=O)c3ccccc3Cl)cc2)cc1CC(=O)C1CCCCCC1
InChIInChI=1S/C26H28ClN3O2/c1-30-21(17-25(31)19-8-4-2-3-5-9-19)16-24(29-30)18-12-14-20(15-13-18)28-26(32)22-10-6-7-11-23(22)27/h6-7,10-16,19H,2-5,8-9,17H2,1H3,(H,28,32)
InChIKeyLATDXSUUKXOWJO-UHFFFAOYSA-N
MW449.98 g/mol
LogP6.07
Rot. Bonds6

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

2-chloro-N-[4-[5-(2-cycloheptyl-2-oxoethyl)-1-methylpyrazol-3-yl]phenyl]benzamide (PubChem CID 176857954) has the molecular formula C26H28ClN3O2 and a molecular weight of 449.98 g/mol. Its IUPAC name is 2-chloro-N-[4-[5-(2-cycloheptyl-2-oxoethyl)-1-methylpyrazol-3-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[5-(2-cycloheptyl-2-oxoethyl)-1-methylpyrazol-3-yl]phenyl]benzamide
PubChem CID176857954
Molecular FormulaC26H28ClN3O2
Molecular Weight449.98 g/mol
Exact Mass449.19
IUPAC Name2-chloro-N-[4-[5-(2-cycloheptyl-2-oxoethyl)-1-methylpyrazol-3-yl]phenyl]benzamide
SMILESCn1nc(-c2ccc(NC(=O)c3ccccc3Cl)cc2)cc1CC(=O)C1CCCCCC1
InChIInChI=1S/C26H28ClN3O2/c1-30-21(17-25(31)19-8-4-2-3-5-9-19)16-24(29-30)18-12-14-20(15-13-18)28-26(32)22-10-6-7-11-23(22)27/h6-7,10-16,19H,2-5,8-9,17H2,1H3,(H,28,32)
InChIKeyLATDXSUUKXOWJO-UHFFFAOYSA-N
XLogP6.07
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.98
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[5-(2-cycloheptyl-2-oxoethyl)-1-methylpyrazol-3-yl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[4-[5-(2-cycloheptyl-2-oxoethyl)-1-methylpyrazol-3-yl]phenyl]benzamide (CID 176857954) is 2-chloro-N-[4-[5-(2-cycloheptyl-2-oxoethyl)-1-methylpyrazol-3-yl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-[5-(2-cycloheptyl-2-oxoethyl)-1-methylpyrazol-3-yl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-[5-(2-cycloheptyl-2-oxoethyl)-1-methylpyrazol-3-yl]phenyl]benzamide is Cn1nc(-c2ccc(NC(=O)c3ccccc3Cl)cc2)cc1CC(=O)C1CCCCCC1.
What is the InChIKey of 2-chloro-N-[4-[5-(2-cycloheptyl-2-oxoethyl)-1-methylpyrazol-3-yl]phenyl]benzamide?
The InChIKey is LATDXSUUKXOWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2/c1-30-21(17-25(31)19-8-4-2-3-5-9-19)16-24(29-30)18-12-14-20(15-13-18)28-26(32)22-10-6-7-11-23(22)27/h6-7,10-16,19H,2-5,8-9,17H2,1H3,(H,28,32).
What are the key properties of 2-chloro-N-[4-[5-(2-cycloheptyl-2-oxoethyl)-1-methylpyrazol-3-yl]phenyl]benzamide?
2-chloro-N-[4-[5-(2-cycloheptyl-2-oxoethyl)-1-methylpyrazol-3-yl]phenyl]benzamide has a molecular weight of 449.98 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[5-(2-cycloheptyl-2-oxoethyl)-1-methylpyrazol-3-yl]phenyl]benzamide is sourced from PubChem (CID 176857954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).