[(3R)-5-(3,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone

C24H25N3O3S — CID 99798954

IUPAC[(3R)-5-(3,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
SMILESCOc1cc(OC)cc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccc(N(C)C)cc3)C2)c1
InChIInChI=1S/C24H25N3O3S/c1-26(2)18-9-7-16(8-10-18)22-15-21(17-12-19(29-3)14-20(13-17)30-4)25-27(22)24(28)23-6-5-11-31-23/h5-14,22H,15H2,1-4H3/t22-/m1/s1
InChIKeyPMPVFSLBJHNNSP-JOCHJYFZSA-N
MW435.55 g/mol
LogP4.82
Rot. Bonds6

About [(3R)-5-(3,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone

[(3R)-5-(3,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone (PubChem CID 99798954) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is [(3R)-5-(3,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(3R)-5-(3,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
PubChem CID99798954
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name[(3R)-5-(3,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
SMILESCOc1cc(OC)cc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccc(N(C)C)cc3)C2)c1
InChIInChI=1S/C24H25N3O3S/c1-26(2)18-9-7-16(8-10-18)22-15-21(17-12-19(29-3)14-20(13-17)30-4)25-27(22)24(28)23-6-5-11-31-23/h5-14,22H,15H2,1-4H3/t22-/m1/s1
InChIKeyPMPVFSLBJHNNSP-JOCHJYFZSA-N
XLogP4.82
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[5-(3,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 91653427
[(3R)-3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 97063985
[(3S)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 124728864
[(3S)-5-(4-methoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 42588911
[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 1217411
N-[2-[(3R)-3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 93133585
N-[3-[(3S)-3-(3-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 96543092
(4-methoxyphenyl)-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone
CID 16660422
[(3R)-5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 951407
1-[(3S)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 879557
(5Z)-5-[2-[3-[4-(dimethylamino)phenyl]-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione
CID 66488371
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-[4-(dimethylamino)phenyl]-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 66488362

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-(3,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(3R)-5-(3,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone (CID 99798954) is [(3R)-5-(3,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(3R)-5-(3,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(3R)-5-(3,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone is COc1cc(OC)cc(C2=NN(C(=O)c3cccs3)[C@@H](c3ccc(N(C)C)cc3)C2)c1.
What is the InChIKey of [(3R)-5-(3,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
The InChIKey is PMPVFSLBJHNNSP-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-26(2)18-9-7-16(8-10-18)22-15-21(17-12-19(29-3)14-20(13-17)30-4)25-27(22)24(28)23-6-5-11-31-23/h5-14,22H,15H2,1-4H3/t22-/m1/s1.
What are the key properties of [(3R)-5-(3,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone?
[(3R)-5-(3,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone has a molecular weight of 435.55 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-(3,5-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 99798954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).