[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-ethylpyrazol-3-yl)methanone

C26H29N3O2 — CID 166004552

IUPAC[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-ethylpyrazol-3-yl)methanone
SMILESCCn1ccc(C(=O)N2CCC(c3ccc(-c4ccccc4C4CC4)cc3CO)C2)n1
InChIInChI=1S/C26H29N3O2/c1-2-29-14-12-25(27-29)26(31)28-13-11-20(16-28)22-10-9-19(15-21(22)17-30)24-6-4-3-5-23(24)18-7-8-18/h3-6,9-10,12,14-15,18,20,30H,2,7-8,11,13,16-17H2,1H3
InChIKeyJHFRYDXBIZBYRA-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.57
Rot. Bonds6

About [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-ethylpyrazol-3-yl)methanone

[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-ethylpyrazol-3-yl)methanone (PubChem CID 166004552) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-ethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-ethylpyrazol-3-yl)methanone
PubChem CID166004552
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-ethylpyrazol-3-yl)methanone
SMILESCCn1ccc(C(=O)N2CCC(c3ccc(-c4ccccc4C4CC4)cc3CO)C2)n1
InChIInChI=1S/C26H29N3O2/c1-2-29-14-12-25(27-29)26(31)28-13-11-20(16-28)22-10-9-19(15-21(22)17-30)24-6-4-3-5-23(24)18-7-8-18/h3-6,9-10,12,14-15,18,20,30H,2,7-8,11,13,16-17H2,1H3
InChIKeyJHFRYDXBIZBYRA-UHFFFAOYSA-N
XLogP4.57
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 166004214
[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 156814637
[(3R)-3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone;ethane;[(3R)-3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone;[(3R)-3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone;[(3R)-3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone;[(3R)-3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 167649744
[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)-6-methylphenyl]pyrrolidin-1-yl]-(5-hydroxy-6-methyl-2-pyridinyl)methanone
CID 166004302
[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 166004229
(6-ethylpyrazin-2-yl)-[3-[2-(hydroxymethyl)-4-(2-propan-2-ylphenyl)phenyl]pyrrolidin-1-yl]methanone
CID 167549008
[3-[6-(2-cyclopropylphenyl)-4-(hydroxymethyl)-3-pyridinyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 166004515
(1-ethylpyrazol-3-yl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 35763373
[(3R)-1-(1-ethylpyrazole-3-carbonyl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 92633373
3-[4-(2-ethylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidine-1-carbaldehyde
CID 156814719
1-(1-ethylpyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 102549426
(1-ethylpyrazol-3-yl)-[3-(1-propylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 91947222

Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-ethylpyrazol-3-yl)methanone?
The IUPAC name of [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-ethylpyrazol-3-yl)methanone (CID 166004552) is [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-ethylpyrazol-3-yl)methanone.
What is the SMILES notation for [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-ethylpyrazol-3-yl)methanone?
The canonical SMILES for [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-ethylpyrazol-3-yl)methanone is CCn1ccc(C(=O)N2CCC(c3ccc(-c4ccccc4C4CC4)cc3CO)C2)n1.
What is the InChIKey of [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-ethylpyrazol-3-yl)methanone?
The InChIKey is JHFRYDXBIZBYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-2-29-14-12-25(27-29)26(31)28-13-11-20(16-28)22-10-9-19(15-21(22)17-30)24-6-4-3-5-23(24)18-7-8-18/h3-6,9-10,12,14-15,18,20,30H,2,7-8,11,13,16-17H2,1H3.
What are the key properties of [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-ethylpyrazol-3-yl)methanone?
[3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-ethylpyrazol-3-yl)methanone has a molecular weight of 415.54 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(1-ethylpyrazol-3-yl)methanone is sourced from PubChem (CID 166004552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).