N-cyclohexyl-N-(furan-2-ylmethyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

C23H25N3O2S — CID 6624746

IUPACN-cyclohexyl-N-(furan-2-ylmethyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)N(Cc2ccco2)C2CCCCC2)c2c1-c1ccccc1SC2
InChIInChI=1S/C23H25N3O2S/c1-25-22-18-11-5-6-12-20(18)29-15-19(22)21(24-25)23(27)26(14-17-10-7-13-28-17)16-8-3-2-4-9-16/h5-7,10-13,16H,2-4,8-9,14-15H2,1H3
InChIKeyRFOPVKBHGMXOHD-UHFFFAOYSA-N
MW407.54 g/mol
LogP5.26
Rot. Bonds4

About N-cyclohexyl-N-(furan-2-ylmethyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

N-cyclohexyl-N-(furan-2-ylmethyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 6624746) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-cyclohexyl-N-(furan-2-ylmethyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-N-(furan-2-ylmethyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID6624746
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC NameN-cyclohexyl-N-(furan-2-ylmethyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)N(Cc2ccco2)C2CCCCC2)c2c1-c1ccccc1SC2
InChIInChI=1S/C23H25N3O2S/c1-25-22-18-11-5-6-12-20(18)29-15-19(22)21(24-25)23(27)26(14-17-10-7-13-28-17)16-8-3-2-4-9-16/h5-7,10-13,16H,2-4,8-9,14-15H2,1H3
InChIKeyRFOPVKBHGMXOHD-UHFFFAOYSA-N
XLogP5.26
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-(furan-2-ylmethyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-cyclohexyl-N-(furan-2-ylmethyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (CID 6624746) is N-cyclohexyl-N-(furan-2-ylmethyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-cyclohexyl-N-(furan-2-ylmethyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-cyclohexyl-N-(furan-2-ylmethyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is Cn1nc(C(=O)N(Cc2ccco2)C2CCCCC2)c2c1-c1ccccc1SC2.
What is the InChIKey of N-cyclohexyl-N-(furan-2-ylmethyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is RFOPVKBHGMXOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-25-22-18-11-5-6-12-20(18)29-15-19(22)21(24-25)23(27)26(14-17-10-7-13-28-17)16-8-3-2-4-9-16/h5-7,10-13,16H,2-4,8-9,14-15H2,1H3.
What are the key properties of N-cyclohexyl-N-(furan-2-ylmethyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
N-cyclohexyl-N-(furan-2-ylmethyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-(furan-2-ylmethyl)-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 6624746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).