[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone

C17H18F4N4O — CID 120805781

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCC1(CN)CCN(C(=O)c2cnn(-c3ccc(F)cc3)c2C(F)(F)F)C1
InChIInChI=1S/C17H18F4N4O/c1-16(9-22)6-7-24(10-16)15(26)13-8-23-25(14(13)17(19,20)21)12-4-2-11(18)3-5-12/h2-5,8H,6-7,9-10,22H2,1H3
InChIKeyCKPOVPIONZSKOM-UHFFFAOYSA-N
MW370.35 g/mol
LogP2.84
Rot. Bonds3

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone (PubChem CID 120805781) has the molecular formula C17H18F4N4O and a molecular weight of 370.35 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
PubChem CID120805781
Molecular FormulaC17H18F4N4O
Molecular Weight370.35 g/mol
Exact Mass370.14
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCC1(CN)CCN(C(=O)c2cnn(-c3ccc(F)cc3)c2C(F)(F)F)C1
InChIInChI=1S/C17H18F4N4O/c1-16(9-22)6-7-24(10-16)15(26)13-8-23-25(14(13)17(19,20)21)12-4-2-11(18)3-5-12/h2-5,8H,6-7,9-10,22H2,1H3
InChIKeyCKPOVPIONZSKOM-UHFFFAOYSA-N
XLogP2.84
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 120804363
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-cyclopropyl-1-phenylpyrazol-4-yl)methanone
CID 120806575
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-fluorophenyl)pyrazol-3-yl]methanone
CID 120804017
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1-tert-butyl-5-methylpyrazol-4-yl)methanone
CID 120803983
4-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119239800
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-iodophenyl)methanone;hydrochloride
CID 120806444
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-methylpyrazol-4-yl]methanone;hydrochloride
CID 120807474
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,3-difluorophenyl)methanone
CID 120805675
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
CID 120810092
(3-aminopiperidin-1-yl)-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 119380884
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-cyclopropyl-1-methylpyrazol-4-yl)methanone;hydrochloride
CID 120805504
3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 120806501

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone (CID 120805781) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone is CC1(CN)CCN(C(=O)c2cnn(-c3ccc(F)cc3)c2C(F)(F)F)C1.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The InChIKey is CKPOVPIONZSKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N4O/c1-16(9-22)6-7-24(10-16)15(26)13-8-23-25(14(13)17(19,20)21)12-4-2-11(18)3-5-12/h2-5,8H,6-7,9-10,22H2,1H3.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone has a molecular weight of 370.35 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 120805781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).