1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone

C15H21N5O — CID 164637470

IUPAC1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
SMILESCc1cc(C(=O)CN2CCC[C@H]2c2nncn2C)c(C)[nH]1
InChIInChI=1S/C15H21N5O/c1-10-7-12(11(2)17-10)14(21)8-20-6-4-5-13(20)15-18-16-9-19(15)3/h7,9,13,17H,4-6,8H2,1-3H3/t13-/m0/s1
InChIKeyJWOGZYWBBGMZTB-ZDUSSCGKSA-N
MW287.37 g/mol
LogP1.78
Rot. Bonds4

About 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone

1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone (PubChem CID 164637470) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
PubChem CID164637470
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
SMILESCc1cc(C(=O)CN2CCC[C@H]2c2nncn2C)c(C)[nH]1
InChIInChI=1S/C15H21N5O/c1-10-7-12(11(2)17-10)14(21)8-20-6-4-5-13(20)15-18-16-9-19(15)3/h7,9,13,17H,4-6,8H2,1-3H3/t13-/m0/s1
InChIKeyJWOGZYWBBGMZTB-ZDUSSCGKSA-N
XLogP1.78
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone (CID 164637470) is 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone is Cc1cc(C(=O)CN2CCC[C@H]2c2nncn2C)c(C)[nH]1.
What is the InChIKey of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is JWOGZYWBBGMZTB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21N5O/c1-10-7-12(11(2)17-10)14(21)8-20-6-4-5-13(20)15-18-16-9-19(15)3/h7,9,13,17H,4-6,8H2,1-3H3/t13-/m0/s1.
What are the key properties of 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone?
1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 287.37 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1H-pyrrol-3-yl)-2-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 164637470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).