[(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone

C14H18N4O2 — CID 97470247

IUPAC[(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCn1cc(C[C@H]2[C@H](O)CCN2C(=O)c2ccc[nH]2)cn1
InChIInChI=1S/C14H18N4O2/c1-17-9-10(8-16-17)7-12-13(19)4-6-18(12)14(20)11-3-2-5-15-11/h2-3,5,8-9,12-13,15,19H,4,6-7H2,1H3/t12-,13+/m0/s1
InChIKeyOSHLZQLXUUUNSF-QWHCGFSZSA-N
MW274.32 g/mol
LogP0.57
Rot. Bonds3

About [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone

[(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 97470247) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID97470247
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name[(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCn1cc(C[C@H]2[C@H](O)CCN2C(=O)c2ccc[nH]2)cn1
InChIInChI=1S/C14H18N4O2/c1-17-9-10(8-16-17)7-12-13(19)4-6-18(12)14(20)11-3-2-5-15-11/h2-3,5,8-9,12-13,15,19H,4,6-7H2,1H3/t12-,13+/m0/s1
InChIKeyOSHLZQLXUUUNSF-QWHCGFSZSA-N
XLogP0.57
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone (CID 97470247) is [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone is Cn1cc(C[C@H]2[C@H](O)CCN2C(=O)c2ccc[nH]2)cn1.
What is the InChIKey of [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is OSHLZQLXUUUNSF-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-17-9-10(8-16-17)7-12-13(19)4-6-18(12)14(20)11-3-2-5-15-11/h2-3,5,8-9,12-13,15,19H,4,6-7H2,1H3/t12-,13+/m0/s1.
What are the key properties of [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone?
[(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 274.32 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 97470247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).