1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-naphthalen-1-ylethanone

C21H22N4O — CID 124891823

IUPAC1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-naphthalen-1-ylethanone
SMILESO=C(Cc1cccc2ccccc12)N1CC[C@@H](n2cc(C3CC3)nn2)C1
InChIInChI=1S/C21H22N4O/c26-21(12-17-6-3-5-15-4-1-2-7-19(15)17)24-11-10-18(13-24)25-14-20(22-23-25)16-8-9-16/h1-7,14,16,18H,8-13H2/t18-/m1/s1
InChIKeyHHSMERBHQOHSGZ-GOSISDBHSA-N
MW346.43 g/mol
LogP3.32
Rot. Bonds4

About 1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-naphthalen-1-ylethanone

1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-naphthalen-1-ylethanone (PubChem CID 124891823) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-naphthalen-1-ylethanone.

Molecular Properties

Compound Name1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-naphthalen-1-ylethanone
PubChem CID124891823
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-naphthalen-1-ylethanone
SMILESO=C(Cc1cccc2ccccc12)N1CC[C@@H](n2cc(C3CC3)nn2)C1
InChIInChI=1S/C21H22N4O/c26-21(12-17-6-3-5-15-4-1-2-7-19(15)17)24-11-10-18(13-24)25-14-20(22-23-25)16-8-9-16/h1-7,14,16,18H,8-13H2/t18-/m1/s1
InChIKeyHHSMERBHQOHSGZ-GOSISDBHSA-N
XLogP3.32
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-naphthalen-1-ylethanone?
The IUPAC name of 1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-naphthalen-1-ylethanone (CID 124891823) is 1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-naphthalen-1-ylethanone.
What is the SMILES notation for 1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-naphthalen-1-ylethanone?
The canonical SMILES for 1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-naphthalen-1-ylethanone is O=C(Cc1cccc2ccccc12)N1CC[C@@H](n2cc(C3CC3)nn2)C1.
What is the InChIKey of 1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-naphthalen-1-ylethanone?
The InChIKey is HHSMERBHQOHSGZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22N4O/c26-21(12-17-6-3-5-15-4-1-2-7-19(15)17)24-11-10-18(13-24)25-14-20(22-23-25)16-8-9-16/h1-7,14,16,18H,8-13H2/t18-/m1/s1.
What are the key properties of 1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-naphthalen-1-ylethanone?
1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-naphthalen-1-ylethanone has a molecular weight of 346.43 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-naphthalen-1-ylethanone is sourced from PubChem (CID 124891823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).