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

C25H30ClN3O3 — CID 93131194

IUPACN-[2-[(3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
SMILESCOc1ccccc1[C@@H]1CC(c2ccccc2Cl)=NN1C(=O)CN(C)C(=O)CC(C)(C)C
InChIInChI=1S/C25H30ClN3O3/c1-25(2,3)15-23(30)28(4)16-24(31)29-21(18-11-7-9-13-22(18)32-5)14-20(27-29)17-10-6-8-12-19(17)26/h6-13,21H,14-16H2,1-5H3/t21-/m0/s1
InChIKeyOXDDATDBZPYBCM-NRFANRHFSA-N
MW455.99 g/mol
LogP4.92
Rot. Bonds6

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

N-[2-[(3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide (PubChem CID 93131194) has the molecular formula C25H30ClN3O3 and a molecular weight of 455.99 g/mol. Its IUPAC name is N-[2-[(3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound NameN-[2-[(3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
PubChem CID93131194
Molecular FormulaC25H30ClN3O3
Molecular Weight455.99 g/mol
Exact Mass455.20
IUPAC NameN-[2-[(3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
SMILESCOc1ccccc1[C@@H]1CC(c2ccccc2Cl)=NN1C(=O)CN(C)C(=O)CC(C)(C)C
InChIInChI=1S/C25H30ClN3O3/c1-25(2,3)15-23(30)28(4)16-24(31)29-21(18-11-7-9-13-22(18)32-5)14-20(27-29)17-10-6-8-12-19(17)26/h6-13,21H,14-16H2,1-5H3/t21-/m0/s1
InChIKeyOXDDATDBZPYBCM-NRFANRHFSA-N
XLogP4.92
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclobutanecarboxamide
CID 93131186
N-[2-[5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 83283449
N-[2-[(3R)-3-(2-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 93133483
N-[2-[3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 51067969
N-[2-[(3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)cyclobutanecarboxamide
CID 93130368
N-[2-[(3S)-5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 93133110
1-[2-[(3R)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 93227688
N-[2-[(3R)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
CID 98440170
N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 93133612
N-[2-[(3R)-5-(2-fluorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-4-methoxy-N-methylbenzamide
CID 93132671
1-[5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone
CID 42844971
N-[2-[(3R)-5-(2-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide
CID 93129219

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The IUPAC name of N-[2-[(3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide (CID 93131194) is N-[2-[(3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide.
What is the SMILES notation for N-[2-[(3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The canonical SMILES for N-[2-[(3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide is COc1ccccc1[C@@H]1CC(c2ccccc2Cl)=NN1C(=O)CN(C)C(=O)CC(C)(C)C.
What is the InChIKey of N-[2-[(3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The InChIKey is OXDDATDBZPYBCM-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30ClN3O3/c1-25(2,3)15-23(30)28(4)16-24(31)29-21(18-11-7-9-13-22(18)32-5)14-20(27-29)17-10-6-8-12-19(17)26/h6-13,21H,14-16H2,1-5H3/t21-/m0/s1.
What are the key properties of N-[2-[(3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
N-[2-[(3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide has a molecular weight of 455.99 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-5-(2-chlorophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 93131194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).