methyl 3-[(2-phenyltriazole-4-carbonyl)amino]-4-pyrrolidin-1-ylbenzoate

C21H21N5O3 — CID 46515124

IUPACmethyl 3-[(2-phenyltriazole-4-carbonyl)amino]-4-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCCC2)c(NC(=O)c2cnn(-c3ccccc3)n2)c1
InChIInChI=1S/C21H21N5O3/c1-29-21(28)15-9-10-19(25-11-5-6-12-25)17(13-15)23-20(27)18-14-22-26(24-18)16-7-3-2-4-8-16/h2-4,7-10,13-14H,5-6,11-12H2,1H3,(H,23,27)
InChIKeyYNGJCKPVFGHJSO-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.91
Rot. Bonds5

About methyl 3-[(2-phenyltriazole-4-carbonyl)amino]-4-pyrrolidin-1-ylbenzoate

methyl 3-[(2-phenyltriazole-4-carbonyl)amino]-4-pyrrolidin-1-ylbenzoate (PubChem CID 46515124) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is methyl 3-[(2-phenyltriazole-4-carbonyl)amino]-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-phenyltriazole-4-carbonyl)amino]-4-pyrrolidin-1-ylbenzoate
PubChem CID46515124
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Namemethyl 3-[(2-phenyltriazole-4-carbonyl)amino]-4-pyrrolidin-1-ylbenzoate
SMILESCOC(=O)c1ccc(N2CCCC2)c(NC(=O)c2cnn(-c3ccccc3)n2)c1
InChIInChI=1S/C21H21N5O3/c1-29-21(28)15-9-10-19(25-11-5-6-12-25)17(13-15)23-20(27)18-14-22-26(24-18)16-7-3-2-4-8-16/h2-4,7-10,13-14H,5-6,11-12H2,1H3,(H,23,27)
InChIKeyYNGJCKPVFGHJSO-UHFFFAOYSA-N
XLogP2.91
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[(6-methylpyridine-2-carbonyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 47021822
methyl 3-[[6-(N-methylanilino)pyridine-3-carbonyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 112830752
methyl 3-[(3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carbonyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 55571972
methyl 3-benzamido-4-(4-methylpiperazin-1-yl)benzoate
CID 6457150
methyl 3-[[4-(methoxymethyl)benzoyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 51337606
methyl 4-pyrrolidin-1-yl-3-[[1-[2-(trifluoromethyl)phenyl]triazole-4-carbonyl]amino]benzoate
CID 112819534
methyl 4-pyrrolidin-1-yl-3-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
CID 55517601
methyl 2-chloro-5-[(2-phenyltriazole-4-carbonyl)amino]benzoate
CID 134003458
methyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 55516795
N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenyltriazole-4-carboxamide
CID 51174918
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(2,6-dimethoxybenzoyl)amino]benzoate
CID 17334081
methyl 3-(2-methylbutanoylamino)-4-pyrrolidin-1-ylbenzoate
CID 51337619

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-phenyltriazole-4-carbonyl)amino]-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of methyl 3-[(2-phenyltriazole-4-carbonyl)amino]-4-pyrrolidin-1-ylbenzoate (CID 46515124) is methyl 3-[(2-phenyltriazole-4-carbonyl)amino]-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for methyl 3-[(2-phenyltriazole-4-carbonyl)amino]-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for methyl 3-[(2-phenyltriazole-4-carbonyl)amino]-4-pyrrolidin-1-ylbenzoate is COC(=O)c1ccc(N2CCCC2)c(NC(=O)c2cnn(-c3ccccc3)n2)c1.
What is the InChIKey of methyl 3-[(2-phenyltriazole-4-carbonyl)amino]-4-pyrrolidin-1-ylbenzoate?
The InChIKey is YNGJCKPVFGHJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-29-21(28)15-9-10-19(25-11-5-6-12-25)17(13-15)23-20(27)18-14-22-26(24-18)16-7-3-2-4-8-16/h2-4,7-10,13-14H,5-6,11-12H2,1H3,(H,23,27).
What are the key properties of methyl 3-[(2-phenyltriazole-4-carbonyl)amino]-4-pyrrolidin-1-ylbenzoate?
methyl 3-[(2-phenyltriazole-4-carbonyl)amino]-4-pyrrolidin-1-ylbenzoate has a molecular weight of 391.43 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-phenyltriazole-4-carbonyl)amino]-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 46515124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).