1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione

C19H22N4O2 — CID 121190540

IUPAC1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(n2cc(C3CC3)nn2)C1)c1ccccc1
InChIInChI=1S/C19H22N4O2/c24-18(15-4-2-1-3-5-15)8-9-19(25)22-11-10-16(12-22)23-13-17(20-21-23)14-6-7-14/h1-5,13-14,16H,6-12H2
InChIKeyHCOHYZACNSHDDP-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.59
Rot. Bonds6

About 1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione

1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione (PubChem CID 121190540) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
PubChem CID121190540
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(n2cc(C3CC3)nn2)C1)c1ccccc1
InChIInChI=1S/C19H22N4O2/c24-18(15-4-2-1-3-5-15)8-9-19(25)22-11-10-16(12-22)23-13-17(20-21-23)14-6-7-14/h1-5,13-14,16H,6-12H2
InChIKeyHCOHYZACNSHDDP-UHFFFAOYSA-N
XLogP2.59
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-bromophenyl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 124760129
2-[2-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 121190555
1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-naphthalen-1-ylethanone
CID 124891823
1-[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-3-phenylpropan-1-one
CID 121189876
2-cyclopentyl-1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 121021120
3-(4-cyclopropyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 146082322
1-[(3S)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-indol-1-ylethanone
CID 124760367
2-[2-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 124760925
[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 121190511
1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 121190589
1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-(2,4-difluorophenyl)ethanone
CID 121190624
[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 121190641

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione?
The IUPAC name of 1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione (CID 121190540) is 1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione.
What is the SMILES notation for 1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione?
The canonical SMILES for 1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione is O=C(CCC(=O)N1CCC(n2cc(C3CC3)nn2)C1)c1ccccc1.
What is the InChIKey of 1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione?
The InChIKey is HCOHYZACNSHDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c24-18(15-4-2-1-3-5-15)8-9-19(25)22-11-10-16(12-22)23-13-17(20-21-23)14-6-7-14/h1-5,13-14,16H,6-12H2.
What are the key properties of 1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione?
1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione has a molecular weight of 338.41 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione is sourced from PubChem (CID 121190540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).