N-butyl-4-tert-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide

C34H40N4O2 — CID 4669797

IUPACN-butyl-4-tert-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide
SMILESCCCCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(C)cc1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C34H40N4O2/c1-7-8-22-37(33(40)27-16-18-28(19-17-27)34(4,5)6)23-30(39)35-32-31(26-12-10-9-11-13-26)25(3)36-38(32)29-20-14-24(2)15-21-29/h9-21H,7-8,22-23H2,1-6H3,(H,35,39)
InChIKeyMVQPRXUFGYRNFU-UHFFFAOYSA-N
MW536.72 g/mol
LogP7.33
Rot. Bonds9

About N-butyl-4-tert-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide

N-butyl-4-tert-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide (PubChem CID 4669797) has the molecular formula C34H40N4O2 and a molecular weight of 536.72 g/mol. Its IUPAC name is N-butyl-4-tert-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-butyl-4-tert-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide
PubChem CID4669797
Molecular FormulaC34H40N4O2
Molecular Weight536.72 g/mol
Exact Mass536.32
IUPAC NameN-butyl-4-tert-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide
SMILESCCCCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(C)cc1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C34H40N4O2/c1-7-8-22-37(33(40)27-16-18-28(19-17-27)34(4,5)6)23-30(39)35-32-31(26-12-10-9-11-13-26)25(3)36-38(32)29-20-14-24(2)15-21-29/h9-21H,7-8,22-23H2,1-6H3,(H,35,39)
InChIKeyMVQPRXUFGYRNFU-UHFFFAOYSA-N
XLogP7.33
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.72
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-tert-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide?
The IUPAC name of N-butyl-4-tert-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide (CID 4669797) is N-butyl-4-tert-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for N-butyl-4-tert-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for N-butyl-4-tert-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide is CCCCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(C)cc1)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-butyl-4-tert-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide?
The InChIKey is MVQPRXUFGYRNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O2/c1-7-8-22-37(33(40)27-16-18-28(19-17-27)34(4,5)6)23-30(39)35-32-31(26-12-10-9-11-13-26)25(3)36-38(32)29-20-14-24(2)15-21-29/h9-21H,7-8,22-23H2,1-6H3,(H,35,39).
What are the key properties of N-butyl-4-tert-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide?
N-butyl-4-tert-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide has a molecular weight of 536.72 g/mol, XLogP of 7.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-tert-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 4669797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).