1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pyrazole-3-carboxamide

C25H24ClN5OS — CID 17039133

IUPAC1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pyrazole-3-carboxamide
SMILESO=C(NCCN1CCCC1)c1cc(-c2ccccc2)n(-c2nc(-c3ccc(Cl)cc3)cs2)n1
InChIInChI=1S/C25H24ClN5OS/c26-20-10-8-18(9-11-20)22-17-33-25(28-22)31-23(19-6-2-1-3-7-19)16-21(29-31)24(32)27-12-15-30-13-4-5-14-30/h1-3,6-11,16-17H,4-5,12-15H2,(H,27,32)
InChIKeyOUKAQLOSRCUGOH-UHFFFAOYSA-N
MW478.02 g/mol
LogP5.14
Rot. Bonds7

About 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pyrazole-3-carboxamide

1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pyrazole-3-carboxamide (PubChem CID 17039133) has the molecular formula C25H24ClN5OS and a molecular weight of 478.02 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pyrazole-3-carboxamide
PubChem CID17039133
Molecular FormulaC25H24ClN5OS
Molecular Weight478.02 g/mol
Exact Mass477.14
IUPAC Name1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pyrazole-3-carboxamide
SMILESO=C(NCCN1CCCC1)c1cc(-c2ccccc2)n(-c2nc(-c3ccc(Cl)cc3)cs2)n1
InChIInChI=1S/C25H24ClN5OS/c26-20-10-8-18(9-11-20)22-17-33-25(28-22)31-23(19-6-2-1-3-7-19)16-21(29-31)24(32)27-12-15-30-13-4-5-14-30/h1-3,6-11,16-17H,4-5,12-15H2,(H,27,32)
InChIKeyOUKAQLOSRCUGOH-UHFFFAOYSA-N
XLogP5.14
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.02
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pyrazole-3-carboxamide (CID 17039133) is 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pyrazole-3-carboxamide is O=C(NCCN1CCCC1)c1cc(-c2ccccc2)n(-c2nc(-c3ccc(Cl)cc3)cs2)n1.
What is the InChIKey of 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pyrazole-3-carboxamide?
The InChIKey is OUKAQLOSRCUGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5OS/c26-20-10-8-18(9-11-20)22-17-33-25(28-22)31-23(19-6-2-1-3-7-19)16-21(29-31)24(32)27-12-15-30-13-4-5-14-30/h1-3,6-11,16-17H,4-5,12-15H2,(H,27,32).
What are the key properties of 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pyrazole-3-carboxamide?
1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pyrazole-3-carboxamide has a molecular weight of 478.02 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 17039133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).