[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-(3-hydroxy-4-methylpyrrolidin-1-yl)piperidin-1-yl]methanone

C25H31F3N4O3 — CID 67314808

IUPAC[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-(3-hydroxy-4-methylpyrrolidin-1-yl)piperidin-1-yl]methanone
SMILESCc1nn(-c2cccc(OC(F)(F)F)c2)c(C2CC2)c1C(=O)N1CCC(N2CC(C)C(O)C2)CC1
InChIInChI=1S/C25H31F3N4O3/c1-15-13-31(14-21(15)33)18-8-10-30(11-9-18)24(34)22-16(2)29-32(23(22)17-6-7-17)19-4-3-5-20(12-19)35-25(26,27)28/h3-5,12,15,17-18,21,33H,6-11,13-14H2,1-2H3
InChIKeyJRAFAVRSCWFAHI-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.87
Rot. Bonds5

About [5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-(3-hydroxy-4-methylpyrrolidin-1-yl)piperidin-1-yl]methanone

[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-(3-hydroxy-4-methylpyrrolidin-1-yl)piperidin-1-yl]methanone (PubChem CID 67314808) 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-(3-hydroxy-4-methylpyrrolidin-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-(3-hydroxy-4-methylpyrrolidin-1-yl)piperidin-1-yl]methanone
PubChem CID67314808
Molecular FormulaC25H31F3N4O3
Molecular Weight492.54 g/mol
Exact Mass492.23
IUPAC Name[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-(3-hydroxy-4-methylpyrrolidin-1-yl)piperidin-1-yl]methanone
SMILESCc1nn(-c2cccc(OC(F)(F)F)c2)c(C2CC2)c1C(=O)N1CCC(N2CC(C)C(O)C2)CC1
InChIInChI=1S/C25H31F3N4O3/c1-15-13-31(14-21(15)33)18-8-10-30(11-9-18)24(34)22-16(2)29-32(23(22)17-6-7-17)19-4-3-5-20(12-19)35-25(26,27)28/h3-5,12,15,17-18,21,33H,6-11,13-14H2,1-2H3
InChIKeyJRAFAVRSCWFAHI-UHFFFAOYSA-N
XLogP3.87
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-cyclopropyl-3-pyridin-4-yl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 25206417
5-cyclopropyl-3,4-dimethyl-1-[3-(trifluoromethoxy)phenyl]pyrazole
CID 143749362
[5-cyclopropyl-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
CID 67314701
5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde
CID 143749406
[5-cyclopropyl-3-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
CID 89215265
[1-(5-hydroxycyclohexa-1,3-dien-1-yl)-3,5-dimethylpyrazol-4-yl]-[4-[(3R,4S)-3-hydroxy-4-methylpyrrolidin-1-yl]piperidin-1-yl]methanone
CID 71040648
5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazole-4-carbaldehyde;3-methyl-1-(1-methylpiperidin-4-yl)pyrrolidin-3-ol
CID 143749405
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-[4-(3-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 91811549
N-[1-[1-[4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide
CID 68731137
[1-(3-hydroxyphenyl)-3,5-dimethylpyrazol-4-yl]-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]methanone
CID 71040672
[3-methyl-5-pyridin-4-yl-2-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 25152680
[(3R)-3-(methylamino)pyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 172646307

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-(3-hydroxy-4-methylpyrrolidin-1-yl)piperidin-1-yl]methanone?
The IUPAC name of [5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-(3-hydroxy-4-methylpyrrolidin-1-yl)piperidin-1-yl]methanone (CID 67314808) is [5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-(3-hydroxy-4-methylpyrrolidin-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-(3-hydroxy-4-methylpyrrolidin-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for [5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-(3-hydroxy-4-methylpyrrolidin-1-yl)piperidin-1-yl]methanone is Cc1nn(-c2cccc(OC(F)(F)F)c2)c(C2CC2)c1C(=O)N1CCC(N2CC(C)C(O)C2)CC1.
What is the InChIKey of [5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-(3-hydroxy-4-methylpyrrolidin-1-yl)piperidin-1-yl]methanone?
The InChIKey is JRAFAVRSCWFAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O3/c1-15-13-31(14-21(15)33)18-8-10-30(11-9-18)24(34)22-16(2)29-32(23(22)17-6-7-17)19-4-3-5-20(12-19)35-25(26,27)28/h3-5,12,15,17-18,21,33H,6-11,13-14H2,1-2H3.
What are the key properties of [5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-(3-hydroxy-4-methylpyrrolidin-1-yl)piperidin-1-yl]methanone?
[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-(3-hydroxy-4-methylpyrrolidin-1-yl)piperidin-1-yl]methanone has a molecular weight of 492.54 g/mol, XLogP of 3.87, 5 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-(3-hydroxy-4-methylpyrrolidin-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 67314808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).