ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate

C30H31FN6O3 — CID 140918716

About ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate

ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate (PubChem CID 140918716) has the molecular formula C30H31FN6O3 and a molecular weight of 542.62 g/mol. Its IUPAC name is ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
• PubChem CID: 140918716
• Molecular Formula: C30H31FN6O3
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.24
• IUPAC Name: ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate
• SMILES: CCOC(=O)c1cnn(-c2cccc(-c3cccc(C(=O)N(C)CC4CC4)c3F)c2)c1C1C[C@H]1c1cn(C)nn1
• InChI: InChI=1S/C30H31FN6O3/c1-4-40-30(39)25-15-32-37(28(25)24-14-23(24)26-17-36(3)34-33-26)20-8-5-7-19(13-20)21-9-6-10-22(27(21)31)29(38)35(2)16-18-11-12-18/h5-10,13,15,17-18,23-24H,4,11-12,14,16H2,1-3H3/t23-,24?/m1/s1
• InChIKey: UOUXVCPSJQBUSN-MIHMCVIASA-N
• XLogP: 4.74
• TPSA: 95.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?

The IUPAC name of ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate (CID 140918716) is ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?

The canonical SMILES for ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(-c3cccc(C(=O)N(C)CC4CC4)c3F)c2)c1C1C[C@H]1c1cn(C)nn1.

What is the InChIKey of ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?

The InChIKey is UOUXVCPSJQBUSN-MIHMCVIASA-N. The full InChI is InChI=1S/C30H31FN6O3/c1-4-40-30(39)25-15-32-37(28(25)24-14-23(24)26-17-36(3)34-33-26)20-8-5-7-19(13-20)21-9-6-10-22(27(21)31)29(38)35(2)16-18-11-12-18/h5-10,13,15,17-18,23-24H,4,11-12,14,16H2,1-3H3/t23-,24?/m1/s1.

What are the key properties of ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate?

ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate has a molecular weight of 542.62 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[3-[cyclopropylmethyl(methyl)carbamoyl]-2-fluorophenyl]phenyl]-5-[(2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylate is sourced from PubChem (CID 140918716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).