1-cyclohexyl-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide

C24H30FN5OS — CID 44610732

IUPAC1-cyclohexyl-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc(N4CCN(C)CC4)c(F)c3)cc12
InChIInChI=1S/C24H30FN5OS/c1-16-19-15-22(32-24(19)30(27-16)18-6-4-3-5-7-18)23(31)26-17-8-9-21(20(25)14-17)29-12-10-28(2)11-13-29/h8-9,14-15,18H,3-7,10-13H2,1-2H3,(H,26,31)
InChIKeyARRIDJOPWFLTTP-UHFFFAOYSA-N
MW455.60 g/mol
LogP5.05
Rot. Bonds4

About 1-cyclohexyl-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide

1-cyclohexyl-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 44610732) has the molecular formula C24H30FN5OS and a molecular weight of 455.60 g/mol. Its IUPAC name is 1-cyclohexyl-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-cyclohexyl-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID44610732
Molecular FormulaC24H30FN5OS
Molecular Weight455.60 g/mol
Exact Mass455.22
IUPAC Name1-cyclohexyl-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc(N4CCN(C)CC4)c(F)c3)cc12
InChIInChI=1S/C24H30FN5OS/c1-16-19-15-22(32-24(19)30(27-16)18-6-4-3-5-7-18)23(31)26-17-8-9-21(20(25)14-17)29-12-10-28(2)11-13-29/h8-9,14-15,18H,3-7,10-13H2,1-2H3,(H,26,31)
InChIKeyARRIDJOPWFLTTP-UHFFFAOYSA-N
XLogP5.05
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-cyclohexyl-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide (CID 44610732) is 1-cyclohexyl-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-cyclohexyl-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-cyclohexyl-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(C2CCCCC2)c2sc(C(=O)Nc3ccc(N4CCN(C)CC4)c(F)c3)cc12.
What is the InChIKey of 1-cyclohexyl-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is ARRIDJOPWFLTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5OS/c1-16-19-15-22(32-24(19)30(27-16)18-6-4-3-5-7-18)23(31)26-17-8-9-21(20(25)14-17)29-12-10-28(2)11-13-29/h8-9,14-15,18H,3-7,10-13H2,1-2H3,(H,26,31).
What are the key properties of 1-cyclohexyl-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
1-cyclohexyl-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 455.60 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 44610732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).