4-butyl-N-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexane-1-carboxamide

C22H28ClN3O2S — CID 41059972

IUPAC4-butyl-N-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)C[S@@](=O)C3)CC1
InChIInChI=1S/C22H28ClN3O2S/c1-2-3-5-15-8-10-16(11-9-15)22(27)24-21-19-13-29(28)14-20(19)25-26(21)18-7-4-6-17(23)12-18/h4,6-7,12,15-16H,2-3,5,8-11,13-14H2,1H3,(H,24,27)/t15?,16?,29-/m0/s1
InChIKeyYJFUMOKBKNJOIJ-KUHNRFIWSA-N
MW434.01 g/mol
LogP5.22
Rot. Bonds6

About 4-butyl-N-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexane-1-carboxamide

4-butyl-N-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexane-1-carboxamide (PubChem CID 41059972) has the molecular formula C22H28ClN3O2S and a molecular weight of 434.01 g/mol. Its IUPAC name is 4-butyl-N-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-butyl-N-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexane-1-carboxamide
PubChem CID41059972
Molecular FormulaC22H28ClN3O2S
Molecular Weight434.01 g/mol
Exact Mass433.16
IUPAC Name4-butyl-N-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)C[S@@](=O)C3)CC1
InChIInChI=1S/C22H28ClN3O2S/c1-2-3-5-15-8-10-16(11-9-15)22(27)24-21-19-13-29(28)14-20(19)25-26(21)18-7-4-6-17(23)12-18/h4,6-7,12,15-16H,2-3,5,8-11,13-14H2,1H3,(H,24,27)/t15?,16?,29-/m0/s1
InChIKeyYJFUMOKBKNJOIJ-KUHNRFIWSA-N
XLogP5.22
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.01
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-butyl-N-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexane-1-carboxamide (CID 41059972) is 4-butyl-N-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-butyl-N-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-butyl-N-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexane-1-carboxamide is CCCCC1CCC(C(=O)Nc2c3c(nn2-c2cccc(Cl)c2)C[S@@](=O)C3)CC1.
What is the InChIKey of 4-butyl-N-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexane-1-carboxamide?
The InChIKey is YJFUMOKBKNJOIJ-KUHNRFIWSA-N. The full InChI is InChI=1S/C22H28ClN3O2S/c1-2-3-5-15-8-10-16(11-9-15)22(27)24-21-19-13-29(28)14-20(19)25-26(21)18-7-4-6-17(23)12-18/h4,6-7,12,15-16H,2-3,5,8-11,13-14H2,1H3,(H,24,27)/t15?,16?,29-/m0/s1.
What are the key properties of 4-butyl-N-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexane-1-carboxamide?
4-butyl-N-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexane-1-carboxamide has a molecular weight of 434.01 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[(5S)-2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 41059972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).