2-methylpropyl (E)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-(4-fluorophenyl)pent-3-enoate

C32H38FN3O5 — CID 145329529

IUPAC2-methylpropyl (E)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-(4-fluorophenyl)pent-3-enoate
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N/C(=C/Cc2ccc(F)cc2)CC(=O)OCC(C)C)nn1C1CCCC1
InChIInChI=1S/C32H38FN3O5/c1-21(2)20-41-30(37)18-24(17-14-22-12-15-23(33)16-13-22)34-32(38)26-19-27(36(35-26)25-8-5-6-9-25)31-28(39-3)10-7-11-29(31)40-4/h7,10-13,15-17,19,21,25H,5-6,8-9,14,18,20H2,1-4H3,(H,34,38)/b24-17+
InChIKeyQSCSZDAUXNUEIS-JJIBRWJFSA-N
MW563.67 g/mol
LogP6.27
Rot. Bonds12

About 2-methylpropyl (E)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-(4-fluorophenyl)pent-3-enoate

2-methylpropyl (E)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-(4-fluorophenyl)pent-3-enoate (PubChem CID 145329529) has the molecular formula C32H38FN3O5 and a molecular weight of 563.67 g/mol. Its IUPAC name is 2-methylpropyl (E)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-(4-fluorophenyl)pent-3-enoate.

Molecular Properties

Compound Name2-methylpropyl (E)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-(4-fluorophenyl)pent-3-enoate
PubChem CID145329529
Molecular FormulaC32H38FN3O5
Molecular Weight563.67 g/mol
Exact Mass563.28
IUPAC Name2-methylpropyl (E)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-(4-fluorophenyl)pent-3-enoate
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N/C(=C/Cc2ccc(F)cc2)CC(=O)OCC(C)C)nn1C1CCCC1
InChIInChI=1S/C32H38FN3O5/c1-21(2)20-41-30(37)18-24(17-14-22-12-15-23(33)16-13-22)34-32(38)26-19-27(36(35-26)25-8-5-6-9-25)31-28(39-3)10-7-11-29(31)40-4/h7,10-13,15-17,19,21,25H,5-6,8-9,14,18,20H2,1-4H3,(H,34,38)/b24-17+
InChIKeyQSCSZDAUXNUEIS-JJIBRWJFSA-N
XLogP6.27
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.67
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (E)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-(4-fluorophenyl)pent-3-enoate?
The IUPAC name of 2-methylpropyl (E)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-(4-fluorophenyl)pent-3-enoate (CID 145329529) is 2-methylpropyl (E)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-(4-fluorophenyl)pent-3-enoate.
What is the SMILES notation for 2-methylpropyl (E)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-(4-fluorophenyl)pent-3-enoate?
The canonical SMILES for 2-methylpropyl (E)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-(4-fluorophenyl)pent-3-enoate is COc1cccc(OC)c1-c1cc(C(=O)N/C(=C/Cc2ccc(F)cc2)CC(=O)OCC(C)C)nn1C1CCCC1.
What is the InChIKey of 2-methylpropyl (E)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-(4-fluorophenyl)pent-3-enoate?
The InChIKey is QSCSZDAUXNUEIS-JJIBRWJFSA-N. The full InChI is InChI=1S/C32H38FN3O5/c1-21(2)20-41-30(37)18-24(17-14-22-12-15-23(33)16-13-22)34-32(38)26-19-27(36(35-26)25-8-5-6-9-25)31-28(39-3)10-7-11-29(31)40-4/h7,10-13,15-17,19,21,25H,5-6,8-9,14,18,20H2,1-4H3,(H,34,38)/b24-17+.
What are the key properties of 2-methylpropyl (E)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-(4-fluorophenyl)pent-3-enoate?
2-methylpropyl (E)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-(4-fluorophenyl)pent-3-enoate has a molecular weight of 563.67 g/mol, XLogP of 6.27, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (E)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-(4-fluorophenyl)pent-3-enoate is sourced from PubChem (CID 145329529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).