N-butyl-2,4-dichloro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide

C30H30Cl2N4O3 — CID 4237836

IUPACN-butyl-2,4-dichloro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide
SMILESCCCCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(OC)cc1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C30H30Cl2N4O3/c1-4-5-17-35(30(38)25-16-11-22(31)18-26(25)32)19-27(37)33-29-28(21-9-7-6-8-10-21)20(2)34-36(29)23-12-14-24(39-3)15-13-23/h6-16,18H,4-5,17,19H2,1-3H3,(H,33,37)
InChIKeyRYEFBVVGGGINGU-UHFFFAOYSA-N
MW565.50 g/mol
LogP7.04
Rot. Bonds10

About N-butyl-2,4-dichloro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide

N-butyl-2,4-dichloro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide (PubChem CID 4237836) has the molecular formula C30H30Cl2N4O3 and a molecular weight of 565.50 g/mol. Its IUPAC name is N-butyl-2,4-dichloro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-butyl-2,4-dichloro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide
PubChem CID4237836
Molecular FormulaC30H30Cl2N4O3
Molecular Weight565.50 g/mol
Exact Mass564.17
IUPAC NameN-butyl-2,4-dichloro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide
SMILESCCCCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(OC)cc1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C30H30Cl2N4O3/c1-4-5-17-35(30(38)25-16-11-22(31)18-26(25)32)19-27(37)33-29-28(21-9-7-6-8-10-21)20(2)34-36(29)23-12-14-24(39-3)15-13-23/h6-16,18H,4-5,17,19H2,1-3H3,(H,33,37)
InChIKeyRYEFBVVGGGINGU-UHFFFAOYSA-N
XLogP7.04
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.50
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[butyl-[(2,4-dichlorophenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 3948461
2-[butyl-[(4-methoxyphenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 4648243
2-[(2-bromophenyl)carbamoyl-butylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide
CID 3925296
2-[(4-methoxyphenyl)carbamoyl-propylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide
CID 3898476
2-[butyl-[(3-chloro-4-fluorophenyl)carbamoyl]amino]-N-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 4012640
N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylcyclopentanecarboxamide
CID 1056480
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
2-[(3-ethylphenyl)carbamoyl-propylamino]-N-[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]acetamide
CID 4241295
N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 42734974
ethyl 2-[[[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-(2-methylpropyl)carbamoyl]amino]acetate
CID 4253936
N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-phenyl-N-propan-2-ylacetamide
CID 1056466

Frequently Asked Questions

What is the IUPAC name of N-butyl-2,4-dichloro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide?
The IUPAC name of N-butyl-2,4-dichloro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide (CID 4237836) is N-butyl-2,4-dichloro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for N-butyl-2,4-dichloro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for N-butyl-2,4-dichloro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide is CCCCN(CC(=O)Nc1c(-c2ccccc2)c(C)nn1-c1ccc(OC)cc1)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-butyl-2,4-dichloro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide?
The InChIKey is RYEFBVVGGGINGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N4O3/c1-4-5-17-35(30(38)25-16-11-22(31)18-26(25)32)19-27(37)33-29-28(21-9-7-6-8-10-21)20(2)34-36(29)23-12-14-24(39-3)15-13-23/h6-16,18H,4-5,17,19H2,1-3H3,(H,33,37).
What are the key properties of N-butyl-2,4-dichloro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide?
N-butyl-2,4-dichloro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide has a molecular weight of 565.50 g/mol, XLogP of 7.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2,4-dichloro-N-[2-[[1-(4-methoxyphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 4237836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).