(4-tert-butylphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone

C20H26N4O — CID 121190591

IUPAC(4-tert-butylphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCC(n3cc(C4CC4)nn3)C2)cc1
InChIInChI=1S/C20H26N4O/c1-20(2,3)16-8-6-15(7-9-16)19(25)23-11-10-17(12-23)24-13-18(21-22-24)14-4-5-14/h6-9,13-14,17H,4-5,10-12H2,1-3H3
InChIKeyPDVQLPQISXNVGN-UHFFFAOYSA-N
MW338.46 g/mol
LogP3.54
Rot. Bonds3

About (4-tert-butylphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone

(4-tert-butylphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone (PubChem CID 121190591) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone
PubChem CID121190591
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name(4-tert-butylphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCC(n3cc(C4CC4)nn3)C2)cc1
InChIInChI=1S/C20H26N4O/c1-20(2,3)16-8-6-15(7-9-16)19(25)23-11-10-17(12-23)24-13-18(21-22-24)14-4-5-14/h6-9,13-14,17H,4-5,10-12H2,1-3H3
InChIKeyPDVQLPQISXNVGN-UHFFFAOYSA-N
XLogP3.54
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(3S)-3-(4-cyclopropyltriazol-1-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 124892607
(4-tert-butylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150086
[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 121190542
2,1,3-benzothiadiazol-5-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121190446
3-(4-cyclopropyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 146082322
1,3-benzothiazol-6-yl-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 119103974
1-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 121190579
3-(4-cyclopropyltriazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 121190700
[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 121190416
(4-tert-butylphenyl)-[3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91908512
(4-tert-butylphenyl)-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 124760499
(5-bromofuran-2-yl)-[(3R)-3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 124761305

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone (CID 121190591) is (4-tert-butylphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone is CC(C)(C)c1ccc(C(=O)N2CCC(n3cc(C4CC4)nn3)C2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone?
The InChIKey is PDVQLPQISXNVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-20(2,3)16-8-6-15(7-9-16)19(25)23-11-10-17(12-23)24-13-18(21-22-24)14-4-5-14/h6-9,13-14,17H,4-5,10-12H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone?
(4-tert-butylphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone has a molecular weight of 338.46 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 121190591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).