2-[benzyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide

C36H45N5O2 — CID 4307160

IUPAC2-[benzyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
SMILESCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(Cc2ccccc2)C(=O)Nc2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C36H45N5O2/c1-24(2)29-18-13-19-30(25(3)4)34(29)38-35(43)40(22-27-15-10-9-11-16-27)23-33(42)37-32-21-31(36(6,7)8)39-41(32)28-17-12-14-26(5)20-28/h9-21,24-25H,22-23H2,1-8H3,(H,37,42)(H,38,43)
InChIKeyGNNVKIURZMUINQ-UHFFFAOYSA-N
MW579.79 g/mol
LogP8.40
Rot. Bonds9

About 2-[benzyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide

2-[benzyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide (PubChem CID 4307160) has the molecular formula C36H45N5O2 and a molecular weight of 579.79 g/mol. Its IUPAC name is 2-[benzyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[benzyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
PubChem CID4307160
Molecular FormulaC36H45N5O2
Molecular Weight579.79 g/mol
Exact Mass579.36
IUPAC Name2-[benzyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
SMILESCc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(Cc2ccccc2)C(=O)Nc2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C36H45N5O2/c1-24(2)29-18-13-19-30(25(3)4)34(29)38-35(43)40(22-27-15-10-9-11-16-27)23-33(42)37-32-21-31(36(6,7)8)39-41(32)28-17-12-14-26(5)20-28/h9-21,24-25H,22-23H2,1-8H3,(H,37,42)(H,38,43)
InChIKeyGNNVKIURZMUINQ-UHFFFAOYSA-N
XLogP8.40
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.79
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl-[(2,6-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
CID 4024541
2-[benzyl-[(2-methoxyphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 1056689
2-[benzyl-[(3,4-difluorophenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 42735853
2-[benzyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 3707073
2-[benzylcarbamoyl(2-methylpropyl)amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 1056710
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethylbenzamide
CID 42735713
N-benzyl-N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]thiophene-2-carboxamide
CID 42735344
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(phenylcarbamoyl)amino]acetamide
CID 3894024
N-benzyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloropropanamide
CID 3972116
2-[benzyl(ethylcarbamoyl)amino]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 42740988
N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(3-methoxypropyl)amino]acetamide
CID 5000282
2-[benzyl-[(2,4-dimethylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
CID 4552308

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide?
The IUPAC name of 2-[benzyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide (CID 4307160) is 2-[benzyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[benzyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide?
The canonical SMILES for 2-[benzyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide is Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(Cc2ccccc2)C(=O)Nc2c(C(C)C)cccc2C(C)C)c1.
What is the InChIKey of 2-[benzyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide?
The InChIKey is GNNVKIURZMUINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O2/c1-24(2)29-18-13-19-30(25(3)4)34(29)38-35(43)40(22-27-15-10-9-11-16-27)23-33(42)37-32-21-31(36(6,7)8)39-41(32)28-17-12-14-26(5)20-28/h9-21,24-25H,22-23H2,1-8H3,(H,37,42)(H,38,43).
What are the key properties of 2-[benzyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide?
2-[benzyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide has a molecular weight of 579.79 g/mol, XLogP of 8.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide is sourced from PubChem (CID 4307160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).