1-[3-[3-[(2S)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

C30H32N6O4 — CID 135343893

About 1-[3-[3-[(2S)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

1-[3-[3-[(2S)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (PubChem CID 135343893) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is 1-[3-[3-[(2S)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[3-[(2S)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
• PubChem CID: 135343893
• Molecular Formula: C30H32N6O4
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.25
• IUPAC Name: 1-[3-[3-[(2S)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid
• SMILES: CCOC[C@@H]1CCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3c3cn(C)nn3)c2)c1
• InChI: InChI=1S/C30H32N6O4/c1-3-40-18-23-11-6-12-35(23)29(37)21-9-4-7-19(13-21)20-8-5-10-22(14-20)36-28(26(16-31-36)30(38)39)25-15-24(25)27-17-34(2)33-32-27/h4-5,7-10,13-14,16-17,23-25H,3,6,11-12,15,18H2,1-2H3,(H,38,39)/t23-,24?,25?/m0/s1
• InChIKey: MZNYOMJMUPFQDB-KAVZGVEFSA-N
• XLogP: 4.28
• TPSA: 115.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[(2S)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

The IUPAC name of 1-[3-[3-[(2S)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid (CID 135343893) is 1-[3-[3-[(2S)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[3-[3-[(2S)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[3-[3-[(2S)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is CCOC[C@@H]1CCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3c3cn(C)nn3)c2)c1.

What is the InChIKey of 1-[3-[3-[(2S)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

The InChIKey is MZNYOMJMUPFQDB-KAVZGVEFSA-N. The full InChI is InChI=1S/C30H32N6O4/c1-3-40-18-23-11-6-12-35(23)29(37)21-9-4-7-19(13-21)20-8-5-10-22(14-20)36-28(26(16-31-36)30(38)39)25-15-24(25)27-17-34(2)33-32-27/h4-5,7-10,13-14,16-17,23-25H,3,6,11-12,15,18H2,1-2H3,(H,38,39)/t23-,24?,25?/m0/s1.

What are the key properties of 1-[3-[3-[(2S)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid?

1-[3-[3-[(2S)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid has a molecular weight of 540.62 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[(2S)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]phenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 135343893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).