4-chloro-N-[2-ethyl-1-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]butyl]benzamide

C24H28ClN3O2 — CID 45481556

IUPAC4-chloro-N-[2-ethyl-1-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]butyl]benzamide
SMILESCCC(CC)C(NC(=O)c1ccc(Cl)cc1)c1ccnn1Cc1ccc(OC)cc1
InChIInChI=1S/C24H28ClN3O2/c1-4-18(5-2)23(27-24(29)19-8-10-20(25)11-9-19)22-14-15-26-28(22)16-17-6-12-21(30-3)13-7-17/h6-15,18,23H,4-5,16H2,1-3H3,(H,27,29)
InChIKeyKNXYSOZGSFSLCT-UHFFFAOYSA-N
MW425.96 g/mol
LogP5.50
Rot. Bonds9

About 4-chloro-N-[2-ethyl-1-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]butyl]benzamide

4-chloro-N-[2-ethyl-1-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]butyl]benzamide (PubChem CID 45481556) has the molecular formula C24H28ClN3O2 and a molecular weight of 425.96 g/mol. Its IUPAC name is 4-chloro-N-[2-ethyl-1-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]butyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-ethyl-1-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]butyl]benzamide
PubChem CID45481556
Molecular FormulaC24H28ClN3O2
Molecular Weight425.96 g/mol
Exact Mass425.19
IUPAC Name4-chloro-N-[2-ethyl-1-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]butyl]benzamide
SMILESCCC(CC)C(NC(=O)c1ccc(Cl)cc1)c1ccnn1Cc1ccc(OC)cc1
InChIInChI=1S/C24H28ClN3O2/c1-4-18(5-2)23(27-24(29)19-8-10-20(25)11-9-19)22-14-15-26-28(22)16-17-6-12-21(30-3)13-7-17/h6-15,18,23H,4-5,16H2,1-3H3,(H,27,29)
InChIKeyKNXYSOZGSFSLCT-UHFFFAOYSA-N
XLogP5.50
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.96
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-ethyl-1-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]butyl]benzamide?
The IUPAC name of 4-chloro-N-[2-ethyl-1-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]butyl]benzamide (CID 45481556) is 4-chloro-N-[2-ethyl-1-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]butyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-ethyl-1-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]butyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-ethyl-1-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]butyl]benzamide is CCC(CC)C(NC(=O)c1ccc(Cl)cc1)c1ccnn1Cc1ccc(OC)cc1.
What is the InChIKey of 4-chloro-N-[2-ethyl-1-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]butyl]benzamide?
The InChIKey is KNXYSOZGSFSLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O2/c1-4-18(5-2)23(27-24(29)19-8-10-20(25)11-9-19)22-14-15-26-28(22)16-17-6-12-21(30-3)13-7-17/h6-15,18,23H,4-5,16H2,1-3H3,(H,27,29).
What are the key properties of 4-chloro-N-[2-ethyl-1-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]butyl]benzamide?
4-chloro-N-[2-ethyl-1-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]butyl]benzamide has a molecular weight of 425.96 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-ethyl-1-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]butyl]benzamide is sourced from PubChem (CID 45481556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).