(1-benzyl-2,5-dimethylpyrrol-3-yl)-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]methanone

C21H25N5O2 — CID 75473495

IUPAC(1-benzyl-2,5-dimethylpyrrol-3-yl)-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CC(n3cc(C(C)O)nn3)C2)c(C)n1Cc1ccccc1
InChIInChI=1S/C21H25N5O2/c1-14-9-19(15(2)25(14)10-17-7-5-4-6-8-17)21(28)24-11-18(12-24)26-13-20(16(3)27)22-23-26/h4-9,13,16,18,27H,10-12H2,1-3H3
InChIKeyVJRHXEWYUHMQFC-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.50
Rot. Bonds5

About (1-benzyl-2,5-dimethylpyrrol-3-yl)-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]methanone

(1-benzyl-2,5-dimethylpyrrol-3-yl)-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]methanone (PubChem CID 75473495) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is (1-benzyl-2,5-dimethylpyrrol-3-yl)-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name(1-benzyl-2,5-dimethylpyrrol-3-yl)-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]methanone
PubChem CID75473495
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name(1-benzyl-2,5-dimethylpyrrol-3-yl)-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CC(n3cc(C(C)O)nn3)C2)c(C)n1Cc1ccccc1
InChIInChI=1S/C21H25N5O2/c1-14-9-19(15(2)25(14)10-17-7-5-4-6-8-17)21(28)24-11-18(12-24)26-13-20(16(3)27)22-23-26/h4-9,13,16,18,27H,10-12H2,1-3H3
InChIKeyVJRHXEWYUHMQFC-UHFFFAOYSA-N
XLogP2.50
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-benzyl-2,5-dimethylpyrrol-3-yl)-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]methanone?
The IUPAC name of (1-benzyl-2,5-dimethylpyrrol-3-yl)-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]methanone (CID 75473495) is (1-benzyl-2,5-dimethylpyrrol-3-yl)-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]methanone.
What is the SMILES notation for (1-benzyl-2,5-dimethylpyrrol-3-yl)-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]methanone?
The canonical SMILES for (1-benzyl-2,5-dimethylpyrrol-3-yl)-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]methanone is Cc1cc(C(=O)N2CC(n3cc(C(C)O)nn3)C2)c(C)n1Cc1ccccc1.
What is the InChIKey of (1-benzyl-2,5-dimethylpyrrol-3-yl)-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]methanone?
The InChIKey is VJRHXEWYUHMQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-14-9-19(15(2)25(14)10-17-7-5-4-6-8-17)21(28)24-11-18(12-24)26-13-20(16(3)27)22-23-26/h4-9,13,16,18,27H,10-12H2,1-3H3.
What are the key properties of (1-benzyl-2,5-dimethylpyrrol-3-yl)-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]methanone?
(1-benzyl-2,5-dimethylpyrrol-3-yl)-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]methanone has a molecular weight of 379.46 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-2,5-dimethylpyrrol-3-yl)-[3-[4-(1-hydroxyethyl)triazol-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 75473495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).