[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone

C25H28F3N5O — CID 55604027

IUPAC[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone
SMILESCc1ccccc1CN1CCN(C(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C(C)C)CC1
InChIInChI=1S/C25H28F3N5O/c1-17(2)23-21(15-30-33(23)22-9-8-20(14-29-22)25(26,27)28)24(34)32-12-10-31(11-13-32)16-19-7-5-4-6-18(19)3/h4-9,14-15,17H,10-13,16H2,1-3H3
InChIKeyDDZYGGXJJAWANB-UHFFFAOYSA-N
MW471.53 g/mol
LogP4.68
Rot. Bonds5

About [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone

[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone (PubChem CID 55604027) has the molecular formula C25H28F3N5O and a molecular weight of 471.53 g/mol. Its IUPAC name is [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone
PubChem CID55604027
Molecular FormulaC25H28F3N5O
Molecular Weight471.53 g/mol
Exact Mass471.22
IUPAC Name[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone
SMILESCc1ccccc1CN1CCN(C(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C(C)C)CC1
InChIInChI=1S/C25H28F3N5O/c1-17(2)23-21(15-30-33(23)22-9-8-20(14-29-22)25(26,27)28)24(34)32-12-10-31(11-13-32)16-19-7-5-4-6-18(19)3/h4-9,14-15,17H,10-13,16H2,1-3H3
InChIKeyDDZYGGXJJAWANB-UHFFFAOYSA-N
XLogP4.68
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

N'-(2-methylbenzoyl)-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbohydrazide
CID 46480692
(3,3-dimethylpyrrolidin-1-yl)-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone
CID 126773642
(2,6-dimethylmorpholin-4-yl)-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone
CID 46430345
(3-methylpiperazin-1-yl)-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone
CID 119578900
2,3-dihydroindol-1-yl-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone
CID 39059283
[4-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carbonyl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 46579254
[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 55649721
[(3S,4S)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone
CID 126795524
(3-aminopiperidin-1-yl)-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone;hydrochloride
CID 119379834
[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 55656252
N-butan-2-yl-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 46605564
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl)methanone
CID 46427084

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone?
The IUPAC name of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone (CID 55604027) is [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone.
What is the SMILES notation for [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone?
The canonical SMILES for [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone is Cc1ccccc1CN1CCN(C(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C(C)C)CC1.
What is the InChIKey of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone?
The InChIKey is DDZYGGXJJAWANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O/c1-17(2)23-21(15-30-33(23)22-9-8-20(14-29-22)25(26,27)28)24(34)32-12-10-31(11-13-32)16-19-7-5-4-6-18(19)3/h4-9,14-15,17H,10-13,16H2,1-3H3.
What are the key properties of [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone?
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone has a molecular weight of 471.53 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylphenyl)methyl]piperazin-1-yl]-[5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]methanone is sourced from PubChem (CID 55604027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).