N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide

C29H39N5O2 — CID 4005763

IUPACN-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
SMILESCCc1ccc(NC(=O)N(CC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(C)c2)CC(C)C)cc1
InChIInChI=1S/C29H39N5O2/c1-8-22-12-14-23(15-13-22)30-28(36)33(18-20(2)3)19-27(35)31-26-17-25(29(5,6)7)32-34(26)24-11-9-10-21(4)16-24/h9-17,20H,8,18-19H2,1-7H3,(H,30,36)(H,31,35)
InChIKeyMNOWZXMHSHWCCF-UHFFFAOYSA-N
MW489.66 g/mol
LogP6.17
Rot. Bonds8

About N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide

N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide (PubChem CID 4005763) has the molecular formula C29H39N5O2 and a molecular weight of 489.66 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
PubChem CID4005763
Molecular FormulaC29H39N5O2
Molecular Weight489.66 g/mol
Exact Mass489.31
IUPAC NameN-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
SMILESCCc1ccc(NC(=O)N(CC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(C)c2)CC(C)C)cc1
InChIInChI=1S/C29H39N5O2/c1-8-22-12-14-23(15-13-22)30-28(36)33(18-20(2)3)19-27(35)31-26-17-25(29(5,6)7)32-34(26)24-11-9-10-21(4)16-24/h9-17,20H,8,18-19H2,1-7H3,(H,30,36)(H,31,35)
InChIKeyMNOWZXMHSHWCCF-UHFFFAOYSA-N
XLogP6.17
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-tert-butyl-1-(2,4-dimethylphenyl)pyrazol-5-yl]-2-[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 3583996
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[2-methylpropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]acetamide
CID 1056718
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[3-methylbutyl(phenylcarbamoyl)amino]acetamide
CID 3894024
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-(2-methylpropyl)pentanamide
CID 42735655
2-[butyl-[(4-methylphenyl)carbamoyl]amino]-N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]acetamide
CID 5024389
2-[(4-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
CID 1052755
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(3,4-dimethylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 3621664
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-methylphenyl)carbamoyl-propylamino]acetamide
CID 1056726
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[2-methylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 4666820
N-[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzamide
CID 3951866
2-[(3-bromophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]acetamide
CID 1052754

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide (CID 4005763) is N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide is CCc1ccc(NC(=O)N(CC(=O)Nc2cc(C(C)(C)C)nn2-c2cccc(C)c2)CC(C)C)cc1.
What is the InChIKey of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide?
The InChIKey is MNOWZXMHSHWCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O2/c1-8-22-12-14-23(15-13-22)30-28(36)33(18-20(2)3)19-27(35)31-26-17-25(29(5,6)7)32-34(26)24-11-9-10-21(4)16-24/h9-17,20H,8,18-19H2,1-7H3,(H,30,36)(H,31,35).
What are the key properties of N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide?
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide has a molecular weight of 489.66 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]acetamide is sourced from PubChem (CID 4005763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).