[1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone

C16H17ClF3N5O — CID 124612806

IUPAC[1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNC[C@H]1CCN(C(=O)c2cnn(-c3ncccc3Cl)c2C(F)(F)F)C1
InChIInChI=1S/C16H17ClF3N5O/c1-21-7-10-4-6-24(9-10)15(26)11-8-23-25(13(11)16(18,19)20)14-12(17)3-2-5-22-14/h2-3,5,8,10,21H,4,6-7,9H2,1H3/t10-/m1/s1
InChIKeyDGDDRCUDMXAKQT-SNVBAGLBSA-N
MW387.79 g/mol
LogP2.62
Rot. Bonds4

About [1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone

[1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 124612806) has the molecular formula C16H17ClF3N5O and a molecular weight of 387.79 g/mol. Its IUPAC name is [1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID124612806
Molecular FormulaC16H17ClF3N5O
Molecular Weight387.79 g/mol
Exact Mass387.11
IUPAC Name[1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNC[C@H]1CCN(C(=O)c2cnn(-c3ncccc3Cl)c2C(F)(F)F)C1
InChIInChI=1S/C16H17ClF3N5O/c1-21-7-10-4-6-24(9-10)15(26)11-8-23-25(13(11)16(18,19)20)14-12(17)3-2-5-22-14/h2-3,5,8,10,21H,4,6-7,9H2,1H3/t10-/m1/s1
InChIKeyDGDDRCUDMXAKQT-SNVBAGLBSA-N
XLogP2.62
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.79
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone;dihydrochloride
CID 120658487
1-(3-chloro-2-pyridinyl)-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride
CID 119501500
[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(trifluoromethylsulfanyl)-3-pyridinyl]methanone
CID 119541317
(5-ethyl-1-pyridin-2-ylpyrazol-4-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119541772
1-(3-chloro-2-pyridinyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119511572
1-(3-chloro-2-pyridinyl)-N-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride
CID 119511571
[4-(methylaminomethyl)piperidin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone;dihydrochloride
CID 119545764
1-(3-chloro-2-pyridinyl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119426018
N-(2-amino-2-ethylbutyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;dihydrochloride
CID 119641206
(5-cyclopropyl-1-phenylpyrazol-4-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119541281
N-(3-aminopropyl)-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119406316
(2-chloro-5-phenylphenyl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613032

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 124612806) is [1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNC[C@H]1CCN(C(=O)c2cnn(-c3ncccc3Cl)c2C(F)(F)F)C1.
What is the InChIKey of [1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is DGDDRCUDMXAKQT-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H17ClF3N5O/c1-21-7-10-4-6-24(9-10)15(26)11-8-23-25(13(11)16(18,19)20)14-12(17)3-2-5-22-14/h2-3,5,8,10,21H,4,6-7,9H2,1H3/t10-/m1/s1.
What are the key properties of [1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
[1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 387.79 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124612806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).