[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone

C18H27N5O2 — CID 120965611

IUPAC[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone
SMILESCC(C)n1cnc(C(=O)N2C[C@@H](CO)[C@H](c3cnn(C(C)C)c3)C2)c1
InChIInChI=1S/C18H27N5O2/c1-12(2)22-9-17(19-11-22)18(25)21-6-15(10-24)16(8-21)14-5-20-23(7-14)13(3)4/h5,7,9,11-13,15-16,24H,6,8,10H2,1-4H3/t15-,16-/m0/s1
InChIKeyAZTMANKYLPRBGF-HOTGVXAUSA-N
MW345.45 g/mol
LogP2.09
Rot. Bonds5

About [(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone

[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone (PubChem CID 120965611) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is [(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone
PubChem CID120965611
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone
SMILESCC(C)n1cnc(C(=O)N2C[C@@H](CO)[C@H](c3cnn(C(C)C)c3)C2)c1
InChIInChI=1S/C18H27N5O2/c1-12(2)22-9-17(19-11-22)18(25)21-6-15(10-24)16(8-21)14-5-20-23(7-14)13(3)4/h5,7,9,11-13,15-16,24H,6,8,10H2,1-4H3/t15-,16-/m0/s1
InChIKeyAZTMANKYLPRBGF-HOTGVXAUSA-N
XLogP2.09
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone?
The IUPAC name of [(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone (CID 120965611) is [(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone?
The canonical SMILES for [(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone is CC(C)n1cnc(C(=O)N2C[C@@H](CO)[C@H](c3cnn(C(C)C)c3)C2)c1.
What is the InChIKey of [(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone?
The InChIKey is AZTMANKYLPRBGF-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-12(2)22-9-17(19-11-22)18(25)21-6-15(10-24)16(8-21)14-5-20-23(7-14)13(3)4/h5,7,9,11-13,15-16,24H,6,8,10H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of [(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone?
[(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone has a molecular weight of 345.45 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(hydroxymethyl)-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-1-yl]-(1-propan-2-ylimidazol-4-yl)methanone is sourced from PubChem (CID 120965611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).