[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(4-methyl-1-phenylpyrazol-3-yl)methanone

C17H18N6O2 — CID 154795009

IUPAC[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(4-methyl-1-phenylpyrazol-3-yl)methanone
SMILESCc1cn(-c2ccccc2)nc1C(=O)N1CCC(O)(c2cn[nH]n2)C1
InChIInChI=1S/C17H18N6O2/c1-12-10-23(13-5-3-2-4-6-13)20-15(12)16(24)22-8-7-17(25,11-22)14-9-18-21-19-14/h2-6,9-10,25H,7-8,11H2,1H3,(H,18,19,21)
InChIKeyUIISKTWRSWNBHP-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.03
Rot. Bonds3

About [3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(4-methyl-1-phenylpyrazol-3-yl)methanone

[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(4-methyl-1-phenylpyrazol-3-yl)methanone (PubChem CID 154795009) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is [3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(4-methyl-1-phenylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(4-methyl-1-phenylpyrazol-3-yl)methanone
PubChem CID154795009
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(4-methyl-1-phenylpyrazol-3-yl)methanone
SMILESCc1cn(-c2ccccc2)nc1C(=O)N1CCC(O)(c2cn[nH]n2)C1
InChIInChI=1S/C17H18N6O2/c1-12-10-23(13-5-3-2-4-6-13)20-15(12)16(24)22-8-7-17(25,11-22)14-9-18-21-19-14/h2-6,9-10,25H,7-8,11H2,1H3,(H,18,19,21)
InChIKeyUIISKTWRSWNBHP-UHFFFAOYSA-N
XLogP1.03
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone
CID 129484688
1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone
CID 128981311
[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[1-(2-methylphenyl)cyclobutyl]methanone
CID 167986110
(2,4-dimethylfuran-3-yl)-[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 129482684
1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-2-(4-pyrazol-1-ylphenyl)ethanone
CID 128981368
[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-[4-(5-methylpyrazol-1-yl)phenyl]methanone
CID 167750937
[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
CID 56890894
[1-(2-fluorophenyl)cyclopentyl]-[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 129486685
(5,6-dimethyl-1-benzofuran-3-yl)-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
CID 167793651
3,3-dicyclopropyl-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 154756977
1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one
CID 154799653
(E)-3-(4-fluorophenyl)-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]but-2-en-1-one
CID 167837787

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(4-methyl-1-phenylpyrazol-3-yl)methanone?
The IUPAC name of [3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(4-methyl-1-phenylpyrazol-3-yl)methanone (CID 154795009) is [3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(4-methyl-1-phenylpyrazol-3-yl)methanone.
What is the SMILES notation for [3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(4-methyl-1-phenylpyrazol-3-yl)methanone?
The canonical SMILES for [3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(4-methyl-1-phenylpyrazol-3-yl)methanone is Cc1cn(-c2ccccc2)nc1C(=O)N1CCC(O)(c2cn[nH]n2)C1.
What is the InChIKey of [3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(4-methyl-1-phenylpyrazol-3-yl)methanone?
The InChIKey is UIISKTWRSWNBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-12-10-23(13-5-3-2-4-6-13)20-15(12)16(24)22-8-7-17(25,11-22)14-9-18-21-19-14/h2-6,9-10,25H,7-8,11H2,1H3,(H,18,19,21).
What are the key properties of [3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(4-methyl-1-phenylpyrazol-3-yl)methanone?
[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(4-methyl-1-phenylpyrazol-3-yl)methanone has a molecular weight of 338.37 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(4-methyl-1-phenylpyrazol-3-yl)methanone is sourced from PubChem (CID 154795009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).