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

C22H23N3O3S — CID 22517163

IUPACN-(furan-2-ylmethyl)-1-methyl-N-(oxolan-2-ylmethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)N(Cc2ccco2)CC2CCCO2)c2c1-c1ccccc1SC2
InChIInChI=1S/C22H23N3O3S/c1-24-21-17-8-2-3-9-19(17)29-14-18(21)20(23-24)22(26)25(12-15-6-4-10-27-15)13-16-7-5-11-28-16/h2-4,6,8-10,16H,5,7,11-14H2,1H3
InChIKeyFABACGQWMPQPGF-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.11
Rot. Bonds5

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

N-(furan-2-ylmethyl)-1-methyl-N-(oxolan-2-ylmethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 22517163) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-1-methyl-N-(oxolan-2-ylmethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-1-methyl-N-(oxolan-2-ylmethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID22517163
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-(furan-2-ylmethyl)-1-methyl-N-(oxolan-2-ylmethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)N(Cc2ccco2)CC2CCCO2)c2c1-c1ccccc1SC2
InChIInChI=1S/C22H23N3O3S/c1-24-21-17-8-2-3-9-19(17)29-14-18(21)20(23-24)22(26)25(12-15-6-4-10-27-15)13-16-7-5-11-28-16/h2-4,6,8-10,16H,5,7,11-14H2,1H3
InChIKeyFABACGQWMPQPGF-UHFFFAOYSA-N
XLogP4.11
TPSA60.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-Ethoxyphenyl)-1-methyl-1H,4H-thiochromeno[4,3-C]pyrazole-3-carboxamide
CID 16017100
N-[2-(4-Ethoxyphenyl)ethyl]-1-methyl-1H,4H-thiochromeno[4,3-C]pyrazole-3-carboxamide
CID 16017196
[1-[3-(furan-3-yl)phenyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 52950352
(7-methoxy-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl)-morpholin-4-ylmethanone
CID 52950386
[1-[(4-methoxyphenyl)methyl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 52950432
furan-3-yl-[(3S)-3-[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]piperidin-1-yl]methanone
CID 66581178
methyl 5-[[3-(morpholine-4-carbonyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-1-yl]methyl]furan-2-carboxylate
CID 66581204
N-(2-Ethoxyphenyl)-N-ethyl-1-methyl-1H,4H-thiochromeno[4,3-C]pyrazole-3-carboxamide
CID 22517159
N-(furan-2-ylmethyl)-N-[[4-(methylcarbamoyl)phenyl]methyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 32158496
1-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 17602552
N-[(4-Methoxyphenyl)methyl]-1-methyl-1H,4H-thiochromeno[4,3-C]pyrazole-3-carboxamide
CID 16017133
3-(4-fluorophenyl)-N-(furan-2-ylmethyl)-1-methyl-N-(thiophen-3-ylmethyl)-1H-pyrazole-5-carboxamide
CID 71796650

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-1-methyl-N-(oxolan-2-ylmethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-1-methyl-N-(oxolan-2-ylmethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (CID 22517163) is N-(furan-2-ylmethyl)-1-methyl-N-(oxolan-2-ylmethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-1-methyl-N-(oxolan-2-ylmethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-1-methyl-N-(oxolan-2-ylmethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is Cn1nc(C(=O)N(Cc2ccco2)CC2CCCO2)c2c1-c1ccccc1SC2.
What is the InChIKey of N-(furan-2-ylmethyl)-1-methyl-N-(oxolan-2-ylmethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is FABACGQWMPQPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-24-21-17-8-2-3-9-19(17)29-14-18(21)20(23-24)22(26)25(12-15-6-4-10-27-15)13-16-7-5-11-28-16/h2-4,6,8-10,16H,5,7,11-14H2,1H3.
What are the key properties of N-(furan-2-ylmethyl)-1-methyl-N-(oxolan-2-ylmethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
N-(furan-2-ylmethyl)-1-methyl-N-(oxolan-2-ylmethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-1-methyl-N-(oxolan-2-ylmethyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 22517163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).