2-[butyl-[(3-chloro-4-fluorophenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide

C30H31ClFN5O2 — CID 4012640

IUPAC2-[butyl-[(3-chloro-4-fluorophenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
SMILESCCCCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(C)cc1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C30H31ClFN5O2/c1-4-5-17-36(30(39)33-23-13-16-26(32)25(31)18-23)19-27(38)34-29-28(22-9-7-6-8-10-22)21(3)35-37(29)24-14-11-20(2)12-15-24/h6-16,18H,4-5,17,19H2,1-3H3,(H,33,39)(H,34,38)
InChIKeyPUTFLTGLVQGRQT-UHFFFAOYSA-N
MW548.06 g/mol
LogP7.22
Rot. Bonds9

About 2-[butyl-[(3-chloro-4-fluorophenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide

2-[butyl-[(3-chloro-4-fluorophenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide (PubChem CID 4012640) has the molecular formula C30H31ClFN5O2 and a molecular weight of 548.06 g/mol. Its IUPAC name is 2-[butyl-[(3-chloro-4-fluorophenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[butyl-[(3-chloro-4-fluorophenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
PubChem CID4012640
Molecular FormulaC30H31ClFN5O2
Molecular Weight548.06 g/mol
Exact Mass547.22
IUPAC Name2-[butyl-[(3-chloro-4-fluorophenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
SMILESCCCCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(C)cc1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C30H31ClFN5O2/c1-4-5-17-36(30(39)33-23-13-16-26(32)25(31)18-23)19-27(38)34-29-28(22-9-7-6-8-10-22)21(3)35-37(29)24-14-11-20(2)12-15-24/h6-16,18H,4-5,17,19H2,1-3H3,(H,33,39)(H,34,38)
InChIKeyPUTFLTGLVQGRQT-UHFFFAOYSA-N
XLogP7.22
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.06
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chloro-4-fluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 3977163
2-[butyl-[(2,4-dichlorophenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 3948461
2-[butyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 5114757
2-[butyl-[(4-methoxyphenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 4648243
4-bromo-N-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 3624607
N-butyl-4-tert-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 4669797
N-butyl-2,4-dichloro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 4237836
2-[(4-methoxyphenyl)carbamoyl-propylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide
CID 3898476
2-[(3-fluorophenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 1056540
2-[(2-bromophenyl)carbamoyl-butylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide
CID 3925296
2-[(4-chlorophenyl)carbamoyl-ethylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 4994459
2-[(3-ethylphenyl)carbamoyl-propylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide
CID 4241295

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[(3-chloro-4-fluorophenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?
The IUPAC name of 2-[butyl-[(3-chloro-4-fluorophenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide (CID 4012640) is 2-[butyl-[(3-chloro-4-fluorophenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[butyl-[(3-chloro-4-fluorophenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?
The canonical SMILES for 2-[butyl-[(3-chloro-4-fluorophenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide is CCCCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(C)cc1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[butyl-[(3-chloro-4-fluorophenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?
The InChIKey is PUTFLTGLVQGRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN5O2/c1-4-5-17-36(30(39)33-23-13-16-26(32)25(31)18-23)19-27(38)34-29-28(22-9-7-6-8-10-22)21(3)35-37(29)24-14-11-20(2)12-15-24/h6-16,18H,4-5,17,19H2,1-3H3,(H,33,39)(H,34,38).
What are the key properties of 2-[butyl-[(3-chloro-4-fluorophenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?
2-[butyl-[(3-chloro-4-fluorophenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide has a molecular weight of 548.06 g/mol, XLogP of 7.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[(3-chloro-4-fluorophenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 4012640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).