N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide

C24H26N4O3 — CID 9140649

IUPACN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)CCCn1c(=O)oc2ccccc21
InChIInChI=1S/C24H26N4O3/c1-17-20(18(2)28(25-17)19-10-5-4-6-11-19)16-26(3)23(29)14-9-15-27-21-12-7-8-13-22(21)31-24(27)30/h4-8,10-13H,9,14-16H2,1-3H3
InChIKeyJXENZLDNLIBYFW-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.84
Rot. Bonds7

About N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide (PubChem CID 9140649) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
PubChem CID9140649
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)CCCn1c(=O)oc2ccccc21
InChIInChI=1S/C24H26N4O3/c1-17-20(18(2)28(25-17)19-10-5-4-6-11-19)16-26(3)23(29)14-9-15-27-21-12-7-8-13-22(21)31-24(27)30/h4-8,10-13H,9,14-16H2,1-3H3
InChIKeyJXENZLDNLIBYFW-UHFFFAOYSA-N
XLogP3.84
TPSA73.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide?
The IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide (CID 9140649) is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide.
What is the SMILES notation for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide?
The canonical SMILES for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide is Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)CCCn1c(=O)oc2ccccc21.
What is the InChIKey of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide?
The InChIKey is JXENZLDNLIBYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-17-20(18(2)28(25-17)19-10-5-4-6-11-19)16-26(3)23(29)14-9-15-27-21-12-7-8-13-22(21)31-24(27)30/h4-8,10-13H,9,14-16H2,1-3H3.
What are the key properties of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide?
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide has a molecular weight of 418.50 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide is sourced from PubChem (CID 9140649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).