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

C30H31BrN4O2 — CID 3624607

IUPAC4-bromo-N-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(Br)cc1
InChIInChI=1S/C30H31BrN4O2/c1-4-5-19-34(30(37)24-13-15-25(31)16-14-24)20-27(36)32-29-28(23-9-7-6-8-10-23)22(3)33-35(29)26-17-11-21(2)12-18-26/h6-18H,4-5,19-20H2,1-3H3,(H,32,36)
InChIKeyPTXFKWIJKBPMGJ-UHFFFAOYSA-N
MW559.51 g/mol
LogP6.80
Rot. Bonds9

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

4-bromo-N-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide (PubChem CID 3624607) has the molecular formula C30H31BrN4O2 and a molecular weight of 559.51 g/mol. Its IUPAC name is 4-bromo-N-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide
PubChem CID3624607
Molecular FormulaC30H31BrN4O2
Molecular Weight559.51 g/mol
Exact Mass558.16
IUPAC Name4-bromo-N-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(Br)cc1
InChIInChI=1S/C30H31BrN4O2/c1-4-5-19-34(30(37)24-13-15-25(31)16-14-24)20-27(36)32-29-28(23-9-7-6-8-10-23)22(3)33-35(29)26-17-11-21(2)12-18-26/h6-18H,4-5,19-20H2,1-3H3,(H,32,36)
InChIKeyPTXFKWIJKBPMGJ-UHFFFAOYSA-N
XLogP6.80
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.51
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-4-tert-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 4669797
2-[butyl-[(4-methoxyphenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 4648243
2-[butyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 5114757
4-methyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 4656985
2-[butyl-[(2,4-dichlorophenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 3948461
N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propyl-3-(trifluoromethyl)benzamide
CID 3949334
N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-phenyl-N-propylpropanamide
CID 4001661
4-tert-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3925295
2-[butyl-[(3-chloro-4-fluorophenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 4012640
2-[(2-bromophenyl)carbamoyl-butylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide
CID 3925296
N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-phenylbenzamide
CID 3660360
N-butyl-2,4-dichloro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 4237836

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 4-bromo-N-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide (CID 3624607) is 4-bromo-N-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-bromo-N-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 4-bromo-N-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(Br)cc1.
What is the InChIKey of 4-bromo-N-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide?
The InChIKey is PTXFKWIJKBPMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrN4O2/c1-4-5-19-34(30(37)24-13-15-25(31)16-14-24)20-27(36)32-29-28(23-9-7-6-8-10-23)22(3)33-35(29)26-17-11-21(2)12-18-26/h6-18H,4-5,19-20H2,1-3H3,(H,32,36).
What are the key properties of 4-bromo-N-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide?
4-bromo-N-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide has a molecular weight of 559.51 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 3624607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).