1-(2-ethoxybenzoyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide

C23H25N5O4 — CID 56508627

IUPAC1-(2-ethoxybenzoyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide
SMILESCCOc1ccccc1C(=O)N1CCCC1C(=O)Nc1n[nH]c(-c2ccccc2OC)n1
InChIInChI=1S/C23H25N5O4/c1-3-32-19-13-7-5-10-16(19)22(30)28-14-8-11-17(28)21(29)25-23-24-20(26-27-23)15-9-4-6-12-18(15)31-2/h4-7,9-10,12-13,17H,3,8,11,14H2,1-2H3,(H2,24,25,26,27,29)
InChIKeyQPTMQTQICAKKQV-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.12
Rot. Bonds7

About 1-(2-ethoxybenzoyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide

1-(2-ethoxybenzoyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide (PubChem CID 56508627) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is 1-(2-ethoxybenzoyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-ethoxybenzoyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide
PubChem CID56508627
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name1-(2-ethoxybenzoyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide
SMILESCCOc1ccccc1C(=O)N1CCCC1C(=O)Nc1n[nH]c(-c2ccccc2OC)n1
InChIInChI=1S/C23H25N5O4/c1-3-32-19-13-7-5-10-16(19)22(30)28-14-8-11-17(28)21(29)25-23-24-20(26-27-23)15-9-4-6-12-18(15)31-2/h4-7,9-10,12-13,17H,3,8,11,14H2,1-2H3,(H2,24,25,26,27,29)
InChIKeyQPTMQTQICAKKQV-UHFFFAOYSA-N
XLogP3.12
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxybenzoyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-ethoxybenzoyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide (CID 56508627) is 1-(2-ethoxybenzoyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-ethoxybenzoyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-ethoxybenzoyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide is CCOc1ccccc1C(=O)N1CCCC1C(=O)Nc1n[nH]c(-c2ccccc2OC)n1.
What is the InChIKey of 1-(2-ethoxybenzoyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is QPTMQTQICAKKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-3-32-19-13-7-5-10-16(19)22(30)28-14-8-11-17(28)21(29)25-23-24-20(26-27-23)15-9-4-6-12-18(15)31-2/h4-7,9-10,12-13,17H,3,8,11,14H2,1-2H3,(H2,24,25,26,27,29).
What are the key properties of 1-(2-ethoxybenzoyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide?
1-(2-ethoxybenzoyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 435.48 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxybenzoyl)-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56508627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).