2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide

C28H37N5O2 — CID 3281222

IUPAC2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
SMILESCc1ccccc1-n1nc(C)c(-c2ccccc2)c1NC(=O)CN(CC(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C28H37N5O2/c1-19(2)17-32(27(35)30-28(5,6)7)18-24(34)29-26-25(22-14-9-8-10-15-22)21(4)31-33(26)23-16-12-11-13-20(23)3/h8-16,19H,17-18H2,1-7H3,(H,29,34)(H,30,35)
InChIKeyXOLDOHSYUDVHDT-UHFFFAOYSA-N
MW475.64 g/mol
LogP5.56
Rot. Bonds7

About 2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide

2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide (PubChem CID 3281222) has the molecular formula C28H37N5O2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
PubChem CID3281222
Molecular FormulaC28H37N5O2
Molecular Weight475.64 g/mol
Exact Mass475.29
IUPAC Name2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
SMILESCc1ccccc1-n1nc(C)c(-c2ccccc2)c1NC(=O)CN(CC(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C28H37N5O2/c1-19(2)17-32(27(35)30-28(5,6)7)18-24(34)29-26-25(22-14-9-8-10-15-22)21(4)31-33(26)23-16-12-11-13-20(23)3/h8-16,19H,17-18H2,1-7H3,(H,29,34)(H,30,35)
InChIKeyXOLDOHSYUDVHDT-UHFFFAOYSA-N
XLogP5.56
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 4988471
N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)thiophene-2-carboxamide
CID 42736722
2-methoxy-N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 42736732
2-[ethyl-[(2-ethylphenyl)carbamoyl]amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 5141767
2-[(4-chlorophenyl)carbamoyl-ethylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 4994459
N,4-diethyl-N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 4690976
2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]acetamide
CID 3514436
4-tert-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 3925295
2-[(3-chlorophenyl)carbamoyl-propan-2-ylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 4043901
N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
CID 4216904
N-[2-[[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylhexanamide
CID 42736766
2-[(3-cyanophenyl)carbamoyl-ethylamino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide
CID 42736028

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?
The IUPAC name of 2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide (CID 3281222) is 2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?
The canonical SMILES for 2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide is Cc1ccccc1-n1nc(C)c(-c2ccccc2)c1NC(=O)CN(CC(C)C)C(=O)NC(C)(C)C.
What is the InChIKey of 2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?
The InChIKey is XOLDOHSYUDVHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O2/c1-19(2)17-32(27(35)30-28(5,6)7)18-24(34)29-26-25(22-14-9-8-10-15-22)21(4)31-33(26)23-16-12-11-13-20(23)3/h8-16,19H,17-18H2,1-7H3,(H,29,34)(H,30,35).
What are the key properties of 2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide?
2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide has a molecular weight of 475.64 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butylcarbamoyl(2-methylpropyl)amino]-N-[3-methyl-1-(2-methylphenyl)-4-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 3281222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).