N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylthiophene-2-carboxamide

C27H36FN5OS — CID 46080666

IUPACN-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylthiophene-2-carboxamide
SMILESCCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)C(=O)c1cccs1
InChIInChI=1S/C27H36FN5OS/c1-5-13-32(27(34)25-8-7-18-35-25)19-23-24(6-2)29-33(22-11-9-21(28)10-12-22)26(23)31-16-14-30(15-17-31)20(3)4/h7-12,18,20H,5-6,13-17,19H2,1-4H3
InChIKeyYACKSGBBBBKPDL-UHFFFAOYSA-N
MW497.68 g/mol
LogP5.22
Rot. Bonds9

About N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylthiophene-2-carboxamide

N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylthiophene-2-carboxamide (PubChem CID 46080666) has the molecular formula C27H36FN5OS and a molecular weight of 497.68 g/mol. Its IUPAC name is N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylthiophene-2-carboxamide
PubChem CID46080666
Molecular FormulaC27H36FN5OS
Molecular Weight497.68 g/mol
Exact Mass497.26
IUPAC NameN-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylthiophene-2-carboxamide
SMILESCCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)C(=O)c1cccs1
InChIInChI=1S/C27H36FN5OS/c1-5-13-32(27(34)25-8-7-18-35-25)19-23-24(6-2)29-33(22-11-9-21(28)10-12-22)26(23)31-16-14-30(15-17-31)20(3)4/h7-12,18,20H,5-6,13-17,19H2,1-4H3
InChIKeyYACKSGBBBBKPDL-UHFFFAOYSA-N
XLogP5.22
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

US12409171, Name RG-0014042
CID 155424272
US12409171, Name RG-0013997
CID 155424280
N-{4-[(4-methyl-1-piperazinyl)carbonyl]-1-phenyl-1H-pyrazol-5-yl}-2-thiophenecarboxamide
CID 1350909
N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methylpropyl)-2-thiophen-2-ylacetamide
CID 42733092
US10577360, Example 1
CID 132010851
US10577360, Example 82
CID 132035905
US10577360, Example 119
CID 132036168
US10577360, Example 93
CID 132036346
US10577360, Example 92
CID 132036348
US10577360, Example 91
CID 138584940
US10577360, Example 22
CID 138584975
US10577360, Example 8
CID 138585171

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylthiophene-2-carboxamide?
The IUPAC name of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylthiophene-2-carboxamide (CID 46080666) is N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylthiophene-2-carboxamide.
What is the SMILES notation for N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylthiophene-2-carboxamide?
The canonical SMILES for N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylthiophene-2-carboxamide is CCCN(Cc1c(CC)nn(-c2ccc(F)cc2)c1N1CCN(C(C)C)CC1)C(=O)c1cccs1.
What is the InChIKey of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylthiophene-2-carboxamide?
The InChIKey is YACKSGBBBBKPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN5OS/c1-5-13-32(27(34)25-8-7-18-35-25)19-23-24(6-2)29-33(22-11-9-21(28)10-12-22)26(23)31-16-14-30(15-17-31)20(3)4/h7-12,18,20H,5-6,13-17,19H2,1-4H3.
What are the key properties of N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylthiophene-2-carboxamide?
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylthiophene-2-carboxamide has a molecular weight of 497.68 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylthiophene-2-carboxamide is sourced from PubChem (CID 46080666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).