2-[3-[(3R)-5-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone

C26H25N3O3S — CID 124726487

IUPAC2-[3-[(3R)-5-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1cccc([C@H]2CC(c3ccccc3)=NN2C(=O)c2cccs2)c1)N1CCCC1
InChIInChI=1S/C26H25N3O3S/c30-25(28-13-4-5-14-28)18-32-21-11-6-10-20(16-21)23-17-22(19-8-2-1-3-9-19)27-29(23)26(31)24-12-7-15-33-24/h1-3,6-12,15-16,23H,4-5,13-14,17-18H2/t23-/m1/s1
InChIKeyBVJQMBFRLGAELE-HSZRJFAPSA-N
MW459.57 g/mol
LogP4.74
Rot. Bonds6

About 2-[3-[(3R)-5-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone

2-[3-[(3R)-5-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 124726487) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is 2-[3-[(3R)-5-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-[(3R)-5-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID124726487
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name2-[3-[(3R)-5-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1cccc([C@H]2CC(c3ccccc3)=NN2C(=O)c2cccs2)c1)N1CCCC1
InChIInChI=1S/C26H25N3O3S/c30-25(28-13-4-5-14-28)18-32-21-11-6-10-20(16-21)23-17-22(19-8-2-1-3-9-19)27-29(23)26(31)24-12-7-15-33-24/h1-3,6-12,15-16,23H,4-5,13-14,17-18H2/t23-/m1/s1
InChIKeyBVJQMBFRLGAELE-HSZRJFAPSA-N
XLogP4.74
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(3R)-5-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]-1-piperidin-1-ylethanone
CID 124888686
[(3R)-3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 97063985
[(3R)-5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 951407
[(3R)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 1217411
[(3S)-3-(3-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 124728864
2-phenoxy-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798120
2-[2-[(3R)-2-benzoyl-5-phenyl-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 100706177
N-[3-[(3S)-3-(3-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 96543092
N-[3-[(3R)-3-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41049226
[(3S)-5-(4-methoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 42588911
2-phenoxy-1-[4-(thiophene-2-carbonyl)piperidin-1-yl]ethanone
CID 110394361
1-[3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-3-piperidin-1-ylpropan-1-one
CID 75458823

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-5-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[3-[(3R)-5-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone (CID 124726487) is 2-[3-[(3R)-5-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[3-[(3R)-5-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[3-[(3R)-5-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone is O=C(COc1cccc([C@H]2CC(c3ccccc3)=NN2C(=O)c2cccs2)c1)N1CCCC1.
What is the InChIKey of 2-[3-[(3R)-5-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is BVJQMBFRLGAELE-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25N3O3S/c30-25(28-13-4-5-14-28)18-32-21-11-6-10-20(16-21)23-17-22(19-8-2-1-3-9-19)27-29(23)26(31)24-12-7-15-33-24/h1-3,6-12,15-16,23H,4-5,13-14,17-18H2/t23-/m1/s1.
What are the key properties of 2-[3-[(3R)-5-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone?
2-[3-[(3R)-5-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 459.57 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R)-5-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 124726487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).