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

C16H16N6O2 — CID 129484688

IUPAC[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone
SMILESO=C(c1ccn(-c2ccccc2)n1)N1CC[C@](O)(c2cn[nH]n2)C1
InChIInChI=1S/C16H16N6O2/c23-15(13-6-8-22(19-13)12-4-2-1-3-5-12)21-9-7-16(24,11-21)14-10-17-20-18-14/h1-6,8,10,24H,7,9,11H2,(H,17,18,20)/t16-/m1/s1
InChIKeyVVHAWFUIRCYSFY-MRXNPFEDSA-N
MW324.34 g/mol
LogP0.72
Rot. Bonds3

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

[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone (PubChem CID 129484688) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is [(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone
PubChem CID129484688
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone
SMILESO=C(c1ccn(-c2ccccc2)n1)N1CC[C@](O)(c2cn[nH]n2)C1
InChIInChI=1S/C16H16N6O2/c23-15(13-6-8-22(19-13)12-4-2-1-3-5-12)21-9-7-16(24,11-21)14-10-17-20-18-14/h1-6,8,10,24H,7,9,11H2,(H,17,18,20)/t16-/m1/s1
InChIKeyVVHAWFUIRCYSFY-MRXNPFEDSA-N
XLogP0.72
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone?
The IUPAC name of [(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone (CID 129484688) is [(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone?
The canonical SMILES for [(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone is O=C(c1ccn(-c2ccccc2)n1)N1CC[C@](O)(c2cn[nH]n2)C1.
What is the InChIKey of [(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone?
The InChIKey is VVHAWFUIRCYSFY-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H16N6O2/c23-15(13-6-8-22(19-13)12-4-2-1-3-5-12)21-9-7-16(24,11-21)14-10-17-20-18-14/h1-6,8,10,24H,7,9,11H2,(H,17,18,20)/t16-/m1/s1.
What are the key properties of [(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone?
[(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone has a molecular weight of 324.34 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone is sourced from PubChem (CID 129484688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).