[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone

C25H31F3N4O3 — CID 25206260

IUPAC[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
SMILESCc1nn(-c2cccc(OC(F)(F)F)c2)c(C2CC2)c1C(=O)N1CCC(N2CCC[C@H]2CO)CC1
InChIInChI=1S/C25H31F3N4O3/c1-16-22(24(34)30-12-9-18(10-13-30)31-11-3-5-20(31)15-33)23(17-7-8-17)32(29-16)19-4-2-6-21(14-19)35-25(26,27)28/h2,4,6,14,17-18,20,33H,3,5,7-13,15H2,1H3/t20-/m0/s1
InChIKeyBJHLYUIDLFNYLG-FQEVSTJZSA-N
MW492.54 g/mol
LogP4.02
Rot. Bonds6

About [5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone

[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone (PubChem CID 25206260) has the molecular formula C25H31F3N4O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is [5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
PubChem CID25206260
Molecular FormulaC25H31F3N4O3
Molecular Weight492.54 g/mol
Exact Mass492.23
IUPAC Name[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
SMILESCc1nn(-c2cccc(OC(F)(F)F)c2)c(C2CC2)c1C(=O)N1CCC(N2CCC[C@H]2CO)CC1
InChIInChI=1S/C25H31F3N4O3/c1-16-22(24(34)30-12-9-18(10-13-30)31-11-3-5-20(31)15-33)23(17-7-8-17)32(29-16)19-4-2-6-21(14-19)35-25(26,27)28/h2,4,6,14,17-18,20,33H,3,5,7-13,15H2,1H3/t20-/m0/s1
InChIKeyBJHLYUIDLFNYLG-FQEVSTJZSA-N
XLogP4.02
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of [5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone (CID 25206260) is [5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for [5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone is Cc1nn(-c2cccc(OC(F)(F)F)c2)c(C2CC2)c1C(=O)N1CCC(N2CCC[C@H]2CO)CC1.
What is the InChIKey of [5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is BJHLYUIDLFNYLG-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H31F3N4O3/c1-16-22(24(34)30-12-9-18(10-13-30)31-11-3-5-20(31)15-33)23(17-7-8-17)32(29-16)19-4-2-6-21(14-19)35-25(26,27)28/h2,4,6,14,17-18,20,33H,3,5,7-13,15H2,1H3/t20-/m0/s1.
What are the key properties of [5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone?
[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 492.54 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 25206260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).