N-[2-[5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide

C27H35N3O3 — CID 83283449

IUPACN-[2-[5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
SMILESCOc1ccccc1C1CC(c2ccc(C)c(C)c2)=NN1C(=O)CN(C)C(=O)CC(C)(C)C
InChIInChI=1S/C27H35N3O3/c1-18-12-13-20(14-19(18)2)22-15-23(21-10-8-9-11-24(21)33-7)30(28-22)26(32)17-29(6)25(31)16-27(3,4)5/h8-14,23H,15-17H2,1-7H3
InChIKeyPWSZPZVRYZSDIC-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.88
Rot. Bonds6

About N-[2-[5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide

N-[2-[5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide (PubChem CID 83283449) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[2-[5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound NameN-[2-[5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
PubChem CID83283449
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC NameN-[2-[5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
SMILESCOc1ccccc1C1CC(c2ccc(C)c(C)c2)=NN1C(=O)CN(C)C(=O)CC(C)(C)C
InChIInChI=1S/C27H35N3O3/c1-18-12-13-20(14-19(18)2)22-15-23(21-10-8-9-11-24(21)33-7)30(28-22)26(32)17-29(6)25(31)16-27(3,4)5/h8-14,23H,15-17H2,1-7H3
InChIKeyPWSZPZVRYZSDIC-UHFFFAOYSA-N
XLogP4.88
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea
CID 83283451
N-[2-[5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 91633597
1-[2-[(3S)-5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propan-2-ylurea
CID 93132902
N-[2-[(3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 93131194
N-[2-[(3R)-3-(2-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 93133483
N-[2-[(3S)-3-(2-chlorophenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide
CID 93131912
N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 93130490
2-(4-acetylpiperazin-1-yl)-1-[(3R)-5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93226900
N-[2-[(3R)-5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 93132871
1-[2-[(3S)-3-(2-methoxyphenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methyl-3-propylurea
CID 93134047
N-[2-[(3R)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 93133547
N-[2-[3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 51067969

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The IUPAC name of N-[2-[5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide (CID 83283449) is N-[2-[5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide.
What is the SMILES notation for N-[2-[5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The canonical SMILES for N-[2-[5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide is COc1ccccc1C1CC(c2ccc(C)c(C)c2)=NN1C(=O)CN(C)C(=O)CC(C)(C)C.
What is the InChIKey of N-[2-[5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The InChIKey is PWSZPZVRYZSDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-18-12-13-20(14-19(18)2)22-15-23(21-10-8-9-11-24(21)33-7)30(28-22)26(32)17-29(6)25(31)16-27(3,4)5/h8-14,23H,15-17H2,1-7H3.
What are the key properties of N-[2-[5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
N-[2-[5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide has a molecular weight of 449.60 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 83283449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).