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

C25H30ClN3O3 — CID 93133547

IUPACN-[2-[(3R)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
SMILESCOc1cccc(C2=NN(C(=O)CN(C)C(=O)CC(C)(C)C)[C@@H](c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C25H30ClN3O3/c1-25(2,3)15-23(30)28(4)16-24(31)29-22(17-9-11-19(26)12-10-17)14-21(27-29)18-7-6-8-20(13-18)32-5/h6-13,22H,14-16H2,1-5H3/t22-/m1/s1
InChIKeyLIPOQHQPYWNZLC-JOCHJYFZSA-N
MW455.99 g/mol
LogP4.92
Rot. Bonds6

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

N-[2-[(3R)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide (PubChem CID 93133547) has the molecular formula C25H30ClN3O3 and a molecular weight of 455.99 g/mol. Its IUPAC name is N-[2-[(3R)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound NameN-[2-[(3R)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
PubChem CID93133547
Molecular FormulaC25H30ClN3O3
Molecular Weight455.99 g/mol
Exact Mass455.20
IUPAC NameN-[2-[(3R)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
SMILESCOc1cccc(C2=NN(C(=O)CN(C)C(=O)CC(C)(C)C)[C@@H](c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C25H30ClN3O3/c1-25(2,3)15-23(30)28(4)16-24(31)29-22(17-9-11-19(26)12-10-17)14-21(27-29)18-7-6-8-20(13-18)32-5/h6-13,22H,14-16H2,1-5H3/t22-/m1/s1
InChIKeyLIPOQHQPYWNZLC-JOCHJYFZSA-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-[(3R)-3-(2-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 93133483
2-chloro-1-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 66488976
N-[2-[(3R)-3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide
CID 93133589
1-[2-[(3R)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-(2-methoxyphenyl)-1-methylurea
CID 93133996
N-[2-[(3S)-3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide
CID 93133598
N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 93130490
N-(2-methoxyethyl)-N-[2-[(3R)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3,3-dimethylbutanamide
CID 93133706
1-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 46029875
N-[2-[5-(3,4-dimethylphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 91633597
N-[2-[(3S)-3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide
CID 93133590
N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 93133612
3-[2-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
CID 66488997

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The IUPAC name of N-[2-[(3R)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide (CID 93133547) is N-[2-[(3R)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide.
What is the SMILES notation for N-[2-[(3R)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The canonical SMILES for N-[2-[(3R)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide is COc1cccc(C2=NN(C(=O)CN(C)C(=O)CC(C)(C)C)[C@@H](c3ccc(Cl)cc3)C2)c1.
What is the InChIKey of N-[2-[(3R)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
The InChIKey is LIPOQHQPYWNZLC-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H30ClN3O3/c1-25(2,3)15-23(30)28(4)16-24(31)29-22(17-9-11-19(26)12-10-17)14-21(27-29)18-7-6-8-20(13-18)32-5/h6-13,22H,14-16H2,1-5H3/t22-/m1/s1.
What are the key properties of N-[2-[(3R)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide?
N-[2-[(3R)-3-(4-chlorophenyl)-5-(3-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-[(3R)-3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 93133547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).