N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide

C23H26FN3O4 — CID 93133036

IUPACN-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide
SMILESCCC(=O)N(C)CC(=O)N1N=C(c2ccccc2F)C[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H26FN3O4/c1-5-22(28)26(2)14-23(29)27-19(15-10-11-20(30-3)21(12-15)31-4)13-18(25-27)16-8-6-7-9-17(16)24/h6-12,19H,5,13-14H2,1-4H3/t19-/m0/s1
InChIKeyPUUCSBOMPLJFJP-IBGZPJMESA-N
MW427.48 g/mol
LogP3.39
Rot. Bonds7

About N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide

N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide (PubChem CID 93133036) has the molecular formula C23H26FN3O4 and a molecular weight of 427.48 g/mol. Its IUPAC name is N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide
PubChem CID93133036
Molecular FormulaC23H26FN3O4
Molecular Weight427.48 g/mol
Exact Mass427.19
IUPAC NameN-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide
SMILESCCC(=O)N(C)CC(=O)N1N=C(c2ccccc2F)C[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H26FN3O4/c1-5-22(28)26(2)14-23(29)27-19(15-10-11-20(30-3)21(12-15)31-4)13-18(25-27)16-8-6-7-9-17(16)24/h6-12,19H,5,13-14H2,1-4H3/t19-/m0/s1
InChIKeyPUUCSBOMPLJFJP-IBGZPJMESA-N
XLogP3.39
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 51067969
N-[2-[3-(3,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide
CID 51067545
N-[2-[(3S)-3,5-bis(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide
CID 93132994
N-[2-[(3S)-5-(2-fluorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 93133110
N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N,3,3-trimethylbutanamide
CID 93133612
1-[2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-ethyl-1-methylurea
CID 93134075
N-[2-[(3R)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide
CID 98373520
N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclobutanecarboxamide
CID 98373519
N-[2-[(3S)-5-(2-fluorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylcyclopropanecarboxamide
CID 93130860
N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-2-methoxy-N-methylacetamide
CID 93131138
3-tert-butyl-1-[2-[5-(2-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1-methylurea
CID 51067979
N-[2-[(3S)-5-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-fluoro-N-methylbenzamide
CID 98409124

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide?
The IUPAC name of N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide (CID 93133036) is N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide.
What is the SMILES notation for N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide?
The canonical SMILES for N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide is CCC(=O)N(C)CC(=O)N1N=C(c2ccccc2F)C[C@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide?
The InChIKey is PUUCSBOMPLJFJP-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26FN3O4/c1-5-22(28)26(2)14-23(29)27-19(15-10-11-20(30-3)21(12-15)31-4)13-18(25-27)16-8-6-7-9-17(16)24/h6-12,19H,5,13-14H2,1-4H3/t19-/m0/s1.
What are the key properties of N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide?
N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide has a molecular weight of 427.48 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylpropanamide is sourced from PubChem (CID 93133036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).