(5-methyl-2-phenyltriazol-4-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone

C18H20N6O — CID 95324237

IUPAC(5-methyl-2-phenyltriazol-4-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCc1nn(-c2ccccc2)nc1C(=O)N1CCC[C@H]1Cn1cccn1
InChIInChI=1S/C18H20N6O/c1-14-17(21-24(20-14)15-7-3-2-4-8-15)18(25)23-12-5-9-16(23)13-22-11-6-10-19-22/h2-4,6-8,10-11,16H,5,9,12-13H2,1H3/t16-/m0/s1
InChIKeyFZCJTUDFOCIJTH-INIZCTEOSA-N
MW336.40 g/mol
LogP2.08
Rot. Bonds4

About (5-methyl-2-phenyltriazol-4-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone

(5-methyl-2-phenyltriazol-4-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 95324237) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is (5-methyl-2-phenyltriazol-4-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-methyl-2-phenyltriazol-4-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID95324237
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name(5-methyl-2-phenyltriazol-4-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCc1nn(-c2ccccc2)nc1C(=O)N1CCC[C@H]1Cn1cccn1
InChIInChI=1S/C18H20N6O/c1-14-17(21-24(20-14)15-7-3-2-4-8-15)18(25)23-12-5-9-16(23)13-22-11-6-10-19-22/h2-4,6-8,10-11,16H,5,9,12-13H2,1H3/t16-/m0/s1
InChIKeyFZCJTUDFOCIJTH-INIZCTEOSA-N
XLogP2.08
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methyl-1,3-thiazol-5-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95327696
(5-methyl-2-phenyltriazol-4-yl)-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95307308
(4-bromo-5-methyl-1H-pyrazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95603842
(4-bromo-5-methyl-1H-pyrazol-3-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95603841
(4-methylpyrimidin-5-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95603803
2-methylsulfanyl-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 56779161
(4-imidazol-1-ylphenyl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95324252
[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-[2-(tetrazol-1-yl)phenyl]methanone
CID 95603647
(1-methylpyrazol-4-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95603553
(7-methyl-1-benzofuran-2-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95354054
1H-imidazol-5-yl-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 97085040
(1-ethyl-2,5-dimethylpyrrol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95344675

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-phenyltriazol-4-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-methyl-2-phenyltriazol-4-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 95324237) is (5-methyl-2-phenyltriazol-4-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-methyl-2-phenyltriazol-4-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-methyl-2-phenyltriazol-4-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone is Cc1nn(-c2ccccc2)nc1C(=O)N1CCC[C@H]1Cn1cccn1.
What is the InChIKey of (5-methyl-2-phenyltriazol-4-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is FZCJTUDFOCIJTH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N6O/c1-14-17(21-24(20-14)15-7-3-2-4-8-15)18(25)23-12-5-9-16(23)13-22-11-6-10-19-22/h2-4,6-8,10-11,16H,5,9,12-13H2,1H3/t16-/m0/s1.
What are the key properties of (5-methyl-2-phenyltriazol-4-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone?
(5-methyl-2-phenyltriazol-4-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 336.40 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-phenyltriazol-4-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95324237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).