N-cyclohexyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

C18H21N3OS — CID 22517029

IUPACN-cyclohexyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NC2CCCCC2)c2c1-c1ccccc1SC2
InChIInChI=1S/C18H21N3OS/c1-21-17-13-9-5-6-10-15(13)23-11-14(17)16(20-21)18(22)19-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,19,22)
InChIKeyAOIRFVLUKQTLPX-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.76
Rot. Bonds2

About N-cyclohexyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

N-cyclohexyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 22517029) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is N-cyclohexyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID22517029
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC NameN-cyclohexyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NC2CCCCC2)c2c1-c1ccccc1SC2
InChIInChI=1S/C18H21N3OS/c1-21-17-13-9-5-6-10-15(13)23-11-14(17)16(20-21)18(22)19-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,19,22)
InChIKeyAOIRFVLUKQTLPX-UHFFFAOYSA-N
XLogP3.76
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-cyclohexyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (CID 22517029) is N-cyclohexyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-cyclohexyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-cyclohexyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is Cn1nc(C(=O)NC2CCCCC2)c2c1-c1ccccc1SC2.
What is the InChIKey of N-cyclohexyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is AOIRFVLUKQTLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-21-17-13-9-5-6-10-15(13)23-11-14(17)16(20-21)18(22)19-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,19,22).
What are the key properties of N-cyclohexyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
N-cyclohexyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 327.45 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 22517029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).