(1-methylbenzotriazol-5-yl)-(3-phenylpyrrolidin-1-yl)methanone

C18H18N4O — CID 2949651

IUPAC(1-methylbenzotriazol-5-yl)-(3-phenylpyrrolidin-1-yl)methanone
SMILESCn1nnc2cc(C(=O)N3CCC(c4ccccc4)C3)ccc21
InChIInChI=1S/C18H18N4O/c1-21-17-8-7-14(11-16(17)19-20-21)18(23)22-10-9-15(12-22)13-5-3-2-4-6-13/h2-8,11,15H,9-10,12H2,1H3
InChIKeyNUBNNRCOFYVYFP-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.60
Rot. Bonds2

About (1-methylbenzotriazol-5-yl)-(3-phenylpyrrolidin-1-yl)methanone

(1-methylbenzotriazol-5-yl)-(3-phenylpyrrolidin-1-yl)methanone (PubChem CID 2949651) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is (1-methylbenzotriazol-5-yl)-(3-phenylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(1-methylbenzotriazol-5-yl)-(3-phenylpyrrolidin-1-yl)methanone
PubChem CID2949651
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name(1-methylbenzotriazol-5-yl)-(3-phenylpyrrolidin-1-yl)methanone
SMILESCn1nnc2cc(C(=O)N3CCC(c4ccccc4)C3)ccc21
InChIInChI=1S/C18H18N4O/c1-21-17-8-7-14(11-16(17)19-20-21)18(23)22-10-9-15(12-22)13-5-3-2-4-6-13/h2-8,11,15H,9-10,12H2,1H3
InChIKeyNUBNNRCOFYVYFP-UHFFFAOYSA-N
XLogP2.60
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methylbenzotriazol-5-yl)-(3-phenylpyrrolidin-1-yl)methanone?
The IUPAC name of (1-methylbenzotriazol-5-yl)-(3-phenylpyrrolidin-1-yl)methanone (CID 2949651) is (1-methylbenzotriazol-5-yl)-(3-phenylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (1-methylbenzotriazol-5-yl)-(3-phenylpyrrolidin-1-yl)methanone?
The canonical SMILES for (1-methylbenzotriazol-5-yl)-(3-phenylpyrrolidin-1-yl)methanone is Cn1nnc2cc(C(=O)N3CCC(c4ccccc4)C3)ccc21.
What is the InChIKey of (1-methylbenzotriazol-5-yl)-(3-phenylpyrrolidin-1-yl)methanone?
The InChIKey is NUBNNRCOFYVYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-21-17-8-7-14(11-16(17)19-20-21)18(23)22-10-9-15(12-22)13-5-3-2-4-6-13/h2-8,11,15H,9-10,12H2,1H3.
What are the key properties of (1-methylbenzotriazol-5-yl)-(3-phenylpyrrolidin-1-yl)methanone?
(1-methylbenzotriazol-5-yl)-(3-phenylpyrrolidin-1-yl)methanone has a molecular weight of 306.37 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylbenzotriazol-5-yl)-(3-phenylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 2949651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).