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

C27H27N3O3S — CID 124888686

IUPAC2-[3-[(3R)-5-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]-1-piperidin-1-ylethanone
SMILESO=C(COc1cccc([C@H]2CC(c3ccccc3)=NN2C(=O)c2cccs2)c1)N1CCCCC1
InChIInChI=1S/C27H27N3O3S/c31-26(29-14-5-2-6-15-29)19-33-22-12-7-11-21(17-22)24-18-23(20-9-3-1-4-10-20)28-30(24)27(32)25-13-8-16-34-25/h1,3-4,7-13,16-17,24H,2,5-6,14-15,18-19H2/t24-/m1/s1
InChIKeyXQURVYZGHWGVMG-XMMPIXPASA-N
MW473.60 g/mol
LogP5.13
Rot. Bonds6

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

2-[3-[(3R)-5-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]-1-piperidin-1-ylethanone (PubChem CID 124888686) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-[3-[(3R)-5-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-[(3R)-5-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]-1-piperidin-1-ylethanone
PubChem CID124888686
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name2-[3-[(3R)-5-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]-1-piperidin-1-ylethanone
SMILESO=C(COc1cccc([C@H]2CC(c3ccccc3)=NN2C(=O)c2cccs2)c1)N1CCCCC1
InChIInChI=1S/C27H27N3O3S/c31-26(29-14-5-2-6-15-29)19-33-22-12-7-11-21(17-22)24-18-23(20-9-3-1-4-10-20)28-30(24)27(32)25-13-8-16-34-25/h1,3-4,7-13,16-17,24H,2,5-6,14-15,18-19H2/t24-/m1/s1
InChIKeyXQURVYZGHWGVMG-XMMPIXPASA-N
XLogP5.13
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.13
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-pyrrolidin-1-ylethanone
CID 124726487
[(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
1-[3-(3-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-3-piperidin-1-ylpropan-1-one
CID 75458823
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

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-piperidin-1-ylethanone?
The IUPAC name of 2-[3-[(3R)-5-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]-1-piperidin-1-ylethanone (CID 124888686) is 2-[3-[(3R)-5-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[3-[(3R)-5-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[3-[(3R)-5-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]-1-piperidin-1-ylethanone is O=C(COc1cccc([C@H]2CC(c3ccccc3)=NN2C(=O)c2cccs2)c1)N1CCCCC1.
What is the InChIKey of 2-[3-[(3R)-5-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]-1-piperidin-1-ylethanone?
The InChIKey is XQURVYZGHWGVMG-XMMPIXPASA-N. The full InChI is InChI=1S/C27H27N3O3S/c31-26(29-14-5-2-6-15-29)19-33-22-12-7-11-21(17-22)24-18-23(20-9-3-1-4-10-20)28-30(24)27(32)25-13-8-16-34-25/h1,3-4,7-13,16-17,24H,2,5-6,14-15,18-19H2/t24-/m1/s1.
What are the key properties of 2-[3-[(3R)-5-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]-1-piperidin-1-ylethanone?
2-[3-[(3R)-5-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenoxy]-1-piperidin-1-ylethanone has a molecular weight of 473.60 g/mol, XLogP of 5.13, 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-piperidin-1-ylethanone is sourced from PubChem (CID 124888686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).