[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone

C21H22F3N5O2 — CID 75448752

IUPAC[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone
SMILESCOc1ccc(C)cc1-n1ccc(C(=O)N2CCC(n3ccc(C(F)(F)F)n3)CC2)n1
InChIInChI=1S/C21H22F3N5O2/c1-14-3-4-18(31-2)17(13-14)29-11-7-16(25-29)20(30)27-9-5-15(6-10-27)28-12-8-19(26-28)21(22,23)24/h3-4,7-8,11-13,15H,5-6,9-10H2,1-2H3
InChIKeyFJANUCQLSNNSRP-UHFFFAOYSA-N
MW433.43 g/mol
LogP3.88
Rot. Bonds4

About [1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone

[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone (PubChem CID 75448752) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is [1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone
PubChem CID75448752
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone
SMILESCOc1ccc(C)cc1-n1ccc(C(=O)N2CCC(n3ccc(C(F)(F)F)n3)CC2)n1
InChIInChI=1S/C21H22F3N5O2/c1-14-3-4-18(31-2)17(13-14)29-11-7-16(25-29)20(30)27-9-5-15(6-10-27)28-12-8-19(26-28)21(22,23)24/h3-4,7-8,11-13,15H,5-6,9-10H2,1-2H3
InChIKeyFJANUCQLSNNSRP-UHFFFAOYSA-N
XLogP3.88
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120995601
[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543502
[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]methanone
CID 124589349
(2,3-dimethylpiperazin-1-yl)-[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]methanone
CID 120572934
[2-(2-hydroxyethyl)piperidin-1-yl]-[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]methanone
CID 110907856
[2-(1-aminoethyl)piperidin-1-yl]-[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]methanone;hydrochloride
CID 119435117
(3S)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]morpholine-3-carboxylic acid
CID 125133250
(4aS,8aR)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 96541300
[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 86971207
[2-(3-fluorophenyl)piperazin-1-yl]-[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]methanone
CID 120735627
2-[cyclopropyl-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]amino]acetic acid
CID 119195396
[5-(hydroxymethyl)-3-methylfuran-2-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone
CID 126797647

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of [1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone (CID 75448752) is [1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for [1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone is COc1ccc(C)cc1-n1ccc(C(=O)N2CCC(n3ccc(C(F)(F)F)n3)CC2)n1.
What is the InChIKey of [1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is FJANUCQLSNNSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-14-3-4-18(31-2)17(13-14)29-11-7-16(25-29)20(30)27-9-5-15(6-10-27)28-12-8-19(26-28)21(22,23)24/h3-4,7-8,11-13,15H,5-6,9-10H2,1-2H3.
What are the key properties of [1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone?
[1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 433.43 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-5-methylphenyl)pyrazol-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 75448752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).