4-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide

C29H37ClN4O2 — CID 45488707

IUPAC4-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
SMILESCCCCc1ccc(C(=O)N(CC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Cl)cc2)C(C)C)cc1
InChIInChI=1S/C29H37ClN4O2/c1-7-8-9-21-10-12-22(13-11-21)28(36)33(20(2)3)19-27(35)31-26-18-25(29(4,5)6)32-34(26)24-16-14-23(30)15-17-24/h10-18,20H,7-9,19H2,1-6H3,(H,31,35)
InChIKeyYXANDFKFBQEWIR-UHFFFAOYSA-N
MW509.09 g/mol
LogP6.66
Rot. Bonds9

About 4-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide

4-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide (PubChem CID 45488707) has the molecular formula C29H37ClN4O2 and a molecular weight of 509.09 g/mol. Its IUPAC name is 4-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
PubChem CID45488707
Molecular FormulaC29H37ClN4O2
Molecular Weight509.09 g/mol
Exact Mass508.26
IUPAC Name4-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
SMILESCCCCc1ccc(C(=O)N(CC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Cl)cc2)C(C)C)cc1
InChIInChI=1S/C29H37ClN4O2/c1-7-8-9-21-10-12-22(13-11-21)28(36)33(20(2)3)19-27(35)31-26-18-25(29(4,5)6)32-34(26)24-16-14-23(30)15-17-24/h10-18,20H,7-9,19H2,1-6H3,(H,31,35)
InChIKeyYXANDFKFBQEWIR-UHFFFAOYSA-N
XLogP6.66
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.09
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide (CID 45488707) is 4-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide is CCCCc1ccc(C(=O)N(CC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(Cl)cc2)C(C)C)cc1.
What is the InChIKey of 4-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?
The InChIKey is YXANDFKFBQEWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN4O2/c1-7-8-9-21-10-12-22(13-11-21)28(36)33(20(2)3)19-27(35)31-26-18-25(29(4,5)6)32-34(26)24-16-14-23(30)15-17-24/h10-18,20H,7-9,19H2,1-6H3,(H,31,35).
What are the key properties of 4-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?
4-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide has a molecular weight of 509.09 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[2-[[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 45488707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).