3-[(2S,4R)-4-methoxy-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole

C18H22N6O — CID 128979714

IUPAC3-[(2S,4R)-4-methoxy-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2nncn2C)N(Cc2cn[nH]c2-c2ccccc2)C1
InChIInChI=1S/C18H22N6O/c1-23-12-20-22-18(23)16-8-15(25-2)11-24(16)10-14-9-19-21-17(14)13-6-4-3-5-7-13/h3-7,9,12,15-16H,8,10-11H2,1-2H3,(H,19,21)/t15-,16+/m1/s1
InChIKeyQHTRCZKBDKYZMO-CVEARBPZSA-N
MW338.42 g/mol
LogP2.17
Rot. Bonds5

About 3-[(2S,4R)-4-methoxy-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole

3-[(2S,4R)-4-methoxy-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole (PubChem CID 128979714) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 3-[(2S,4R)-4-methoxy-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2S,4R)-4-methoxy-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole
PubChem CID128979714
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name3-[(2S,4R)-4-methoxy-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2nncn2C)N(Cc2cn[nH]c2-c2ccccc2)C1
InChIInChI=1S/C18H22N6O/c1-23-12-20-22-18(23)16-8-15(25-2)11-24(16)10-14-9-19-21-17(14)13-6-4-3-5-7-13/h3-7,9,12,15-16H,8,10-11H2,1-2H3,(H,19,21)/t15-,16+/m1/s1
InChIKeyQHTRCZKBDKYZMO-CVEARBPZSA-N
XLogP2.17
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4R)-4-methoxy-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(2S,4R)-4-methoxy-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole (CID 128979714) is 3-[(2S,4R)-4-methoxy-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2S,4R)-4-methoxy-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(2S,4R)-4-methoxy-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole is CO[C@@H]1C[C@@H](c2nncn2C)N(Cc2cn[nH]c2-c2ccccc2)C1.
What is the InChIKey of 3-[(2S,4R)-4-methoxy-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
The InChIKey is QHTRCZKBDKYZMO-CVEARBPZSA-N. The full InChI is InChI=1S/C18H22N6O/c1-23-12-20-22-18(23)16-8-15(25-2)11-24(16)10-14-9-19-21-17(14)13-6-4-3-5-7-13/h3-7,9,12,15-16H,8,10-11H2,1-2H3,(H,19,21)/t15-,16+/m1/s1.
What are the key properties of 3-[(2S,4R)-4-methoxy-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole?
3-[(2S,4R)-4-methoxy-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole has a molecular weight of 338.42 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R)-4-methoxy-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 128979714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).