1-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

C18H19ClN4O3 — CID 119257385

IUPAC1-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2nc(C3CC3)n(-c3ccccc3Cl)n2)C1
InChIInChI=1S/C18H19ClN4O3/c1-18(17(25)26)8-9-22(10-18)16(24)14-20-15(11-6-7-11)23(21-14)13-5-3-2-4-12(13)19/h2-5,11H,6-10H2,1H3,(H,25,26)
InChIKeyCZNZOATXNFKFSO-UHFFFAOYSA-N
MW374.83 g/mol
LogP2.73
Rot. Bonds4

About 1-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

1-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 119257385) has the molecular formula C18H19ClN4O3 and a molecular weight of 374.83 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID119257385
Molecular FormulaC18H19ClN4O3
Molecular Weight374.83 g/mol
Exact Mass374.11
IUPAC Name1-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2nc(C3CC3)n(-c3ccccc3Cl)n2)C1
InChIInChI=1S/C18H19ClN4O3/c1-18(17(25)26)8-9-22(10-18)16(24)14-20-15(11-6-7-11)23(21-14)13-5-3-2-4-12(13)19/h2-5,11H,6-10H2,1H3,(H,25,26)
InChIKeyCZNZOATXNFKFSO-UHFFFAOYSA-N
XLogP2.73
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 120807364
[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119564007
[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(4-methylsulfanylpiperidin-1-yl)methanone
CID 136557467
[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 110911052
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone
CID 120657951
(3-aminopiperidin-1-yl)-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119381785
[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571479
1-[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354371
(3R)-3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]amino]butanoic acid
CID 97234250
2-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetic acid
CID 119198680
1-(2-chlorophenyl)-5-cyclopropyl-N-[2-(ethylamino)ethyl]-1,2,4-triazole-3-carboxamide
CID 119509497
3-[[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]propanoic acid
CID 119207653

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (CID 119257385) is 1-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)c2nc(C3CC3)n(-c3ccccc3Cl)n2)C1.
What is the InChIKey of 1-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is CZNZOATXNFKFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3/c1-18(17(25)26)8-9-22(10-18)16(24)14-20-15(11-6-7-11)23(21-14)13-5-3-2-4-12(13)19/h2-5,11H,6-10H2,1H3,(H,25,26).
What are the key properties of 1-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 374.83 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazole-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119257385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).