N-(1,3-ditert-butylpyrazol-5-yl)-2-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]acetamide

C25H39N5O2 — CID 1052740

IUPACN-(1,3-ditert-butylpyrazol-5-yl)-2-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]acetamide
SMILESCc1cccc(NC(=O)N(CC(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)C(C)C)c1C
InChIInChI=1S/C25H39N5O2/c1-16(2)29(23(32)26-19-13-11-12-17(3)18(19)4)15-22(31)27-21-14-20(24(5,6)7)28-30(21)25(8,9)10/h11-14,16H,15H2,1-10H3,(H,26,32)(H,27,31)
InChIKeyQJQJBXFJNSXIHE-UHFFFAOYSA-N
MW441.62 g/mol
LogP5.43
Rot. Bonds5

About N-(1,3-ditert-butylpyrazol-5-yl)-2-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]acetamide

N-(1,3-ditert-butylpyrazol-5-yl)-2-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]acetamide (PubChem CID 1052740) has the molecular formula C25H39N5O2 and a molecular weight of 441.62 g/mol. Its IUPAC name is N-(1,3-ditert-butylpyrazol-5-yl)-2-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]acetamide.

Molecular Properties

Compound NameN-(1,3-ditert-butylpyrazol-5-yl)-2-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]acetamide
PubChem CID1052740
Molecular FormulaC25H39N5O2
Molecular Weight441.62 g/mol
Exact Mass441.31
IUPAC NameN-(1,3-ditert-butylpyrazol-5-yl)-2-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]acetamide
SMILESCc1cccc(NC(=O)N(CC(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)C(C)C)c1C
InChIInChI=1S/C25H39N5O2/c1-16(2)29(23(32)26-19-13-11-12-17(3)18(19)4)15-22(31)27-21-14-20(24(5,6)7)28-30(21)25(8,9)10/h11-14,16H,15H2,1-10H3,(H,26,32)(H,27,31)
InChIKeyQJQJBXFJNSXIHE-UHFFFAOYSA-N
XLogP5.43
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-ditert-butylpyrazol-5-yl)-2-[(2,4-dimethylphenyl)carbamoyl-propan-2-ylamino]acetamide
CID 1052737
N-[2-[(1,3-ditert-butylpyrazol-5-yl)amino]-2-oxoethyl]-4-phenyl-N-propan-2-ylbenzamide
CID 42733521
N-[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]-2-[(2,4-dimethoxyphenyl)carbamoyl-propan-2-ylamino]acetamide
CID 42740974
N-(1,3-ditert-butylpyrazol-5-yl)-2-[(2,3-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]acetamide
CID 42733896
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[(2-ethylphenyl)carbamoyl-propan-2-ylamino]acetamide
CID 3634793
(2R)-N-[2-[[3-tert-butyl-1-(2,3-dimethylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-2-chloro-N-propan-2-ylpropanamide
CID 1060811
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[(2,3-dimethylphenyl)carbamoyl-(2-methoxyethyl)amino]acetamide
CID 42740697
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(2,3-dimethylphenyl)carbamoyl-ethylamino]acetamide
CID 42736016
ethyl 2-[[[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-propan-2-ylcarbamoyl]amino]acetate
CID 4545362
2-[[2-(4-chlorophenoxy)acetyl]-propan-2-ylamino]-N-(1,3-ditert-butylpyrazol-5-yl)acetamide
CID 42733515
N-(1,3-ditert-butylpyrazol-5-yl)-2-[ethyl-[(4-methylphenyl)carbamoyl]amino]acetamide
CID 42733934
N-(1,3-ditert-butylpyrazol-5-yl)-2-[ethyl(phenylcarbamoyl)amino]acetamide
CID 5176067

Frequently Asked Questions

What is the IUPAC name of N-(1,3-ditert-butylpyrazol-5-yl)-2-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]acetamide?
The IUPAC name of N-(1,3-ditert-butylpyrazol-5-yl)-2-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]acetamide (CID 1052740) is N-(1,3-ditert-butylpyrazol-5-yl)-2-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]acetamide.
What is the SMILES notation for N-(1,3-ditert-butylpyrazol-5-yl)-2-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]acetamide?
The canonical SMILES for N-(1,3-ditert-butylpyrazol-5-yl)-2-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]acetamide is Cc1cccc(NC(=O)N(CC(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)C(C)C)c1C.
What is the InChIKey of N-(1,3-ditert-butylpyrazol-5-yl)-2-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]acetamide?
The InChIKey is QJQJBXFJNSXIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O2/c1-16(2)29(23(32)26-19-13-11-12-17(3)18(19)4)15-22(31)27-21-14-20(24(5,6)7)28-30(21)25(8,9)10/h11-14,16H,15H2,1-10H3,(H,26,32)(H,27,31).
What are the key properties of N-(1,3-ditert-butylpyrazol-5-yl)-2-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]acetamide?
N-(1,3-ditert-butylpyrazol-5-yl)-2-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]acetamide has a molecular weight of 441.62 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-ditert-butylpyrazol-5-yl)-2-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]acetamide is sourced from PubChem (CID 1052740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).