3-methyl-1-[5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid

C19H24N4O4 — CID 119257604

IUPAC3-methyl-1-[5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(C(=O)N2CCC(C)(C(=O)O)C2)nnn1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C19H24N4O4/c1-12(2)27-15-7-5-14(6-8-15)23-13(3)16(20-21-23)17(24)22-10-9-19(4,11-22)18(25)26/h5-8,12H,9-11H2,1-4H3,(H,25,26)
InChIKeyRWVDZBQEOUGZTP-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.30
Rot. Bonds5

About 3-methyl-1-[5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 119257604) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is 3-methyl-1-[5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID119257604
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name3-methyl-1-[5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(C(=O)N2CCC(C)(C(=O)O)C2)nnn1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C19H24N4O4/c1-12(2)27-15-7-5-14(6-8-15)23-13(3)16(20-21-23)17(24)22-10-9-19(4,11-22)18(25)26/h5-8,12H,9-11H2,1-4H3,(H,25,26)
InChIKeyRWVDZBQEOUGZTP-UHFFFAOYSA-N
XLogP2.30
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-1-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256946
(3R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125148690
[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone
CID 124589610
[4-(methylamino)piperidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride
CID 119561301
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone;hydrochloride
CID 120809826
[3-(methylamino)piperidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone
CID 119489808
[4-(cyclopropylmethylamino)piperidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone
CID 119622999
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 120809189
[2-(aminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(4-propan-2-yloxyphenyl)triazol-4-yl]methanone;hydrochloride
CID 119632254
(2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 167914169
[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]methanone
CID 86965812
2-[cyclopropyl-[5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]amino]propanoic acid
CID 119203581

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid (CID 119257604) is 3-methyl-1-[5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid is Cc1c(C(=O)N2CCC(C)(C(=O)O)C2)nnn1-c1ccc(OC(C)C)cc1.
What is the InChIKey of 3-methyl-1-[5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RWVDZBQEOUGZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-12(2)27-15-7-5-14(6-8-15)23-13(3)16(20-21-23)17(24)22-10-9-19(4,11-22)18(25)26/h5-8,12H,9-11H2,1-4H3,(H,25,26).
What are the key properties of 3-methyl-1-[5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 372.43 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[5-methyl-1-(4-propan-2-yloxyphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119257604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).