(1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate

C24H31N3O3S — CID 69155360

IUPAC(1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate
SMILESCC12CCC(C1)C(C)(C)C2NC(=O)Oc1nn(Cc2ccccc2)c2c1CS(=O)CC2
InChIInChI=1S/C24H31N3O3S/c1-23(2)17-9-11-24(3,13-17)21(23)25-22(28)30-20-18-15-31(29)12-10-19(18)27(26-20)14-16-7-5-4-6-8-16/h4-8,17,21H,9-15H2,1-3H3,(H,25,28)
InChIKeyWNPXXZGYFQREOH-UHFFFAOYSA-N
MW441.60 g/mol
LogP4.04
Rot. Bonds4

About (1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate

(1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate (PubChem CID 69155360) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is (1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate.

Molecular Properties

Compound Name(1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate
PubChem CID69155360
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name(1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate
SMILESCC12CCC(C1)C(C)(C)C2NC(=O)Oc1nn(Cc2ccccc2)c2c1CS(=O)CC2
InChIInChI=1S/C24H31N3O3S/c1-23(2)17-9-11-24(3,13-17)21(23)25-22(28)30-20-18-15-31(29)12-10-19(18)27(26-20)14-16-7-5-4-6-8-16/h4-8,17,21H,9-15H2,1-3H3,(H,25,28)
InChIKeyWNPXXZGYFQREOH-UHFFFAOYSA-N
XLogP4.04
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-cyclohexyl-8-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 66647459
[1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate
CID 66647507
[1-cyclohexyl-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl] N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 66647639
(1-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate
CID 66647523
(1-benzyl-8-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl) N-[(2S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 66647678
(1-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate
CID 69155636
(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-[(1R)-1-phenylethyl]carbamate
CID 69155793
(1-benzyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate
CID 69156776
(1-benzyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate
CID 69157495

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate?
The IUPAC name of (1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate (CID 69155360) is (1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate.
What is the SMILES notation for (1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate?
The canonical SMILES for (1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate is CC12CCC(C1)C(C)(C)C2NC(=O)Oc1nn(Cc2ccccc2)c2c1CS(=O)CC2.
What is the InChIKey of (1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate?
The InChIKey is WNPXXZGYFQREOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-23(2)17-9-11-24(3,13-17)21(23)25-22(28)30-20-18-15-31(29)12-10-19(18)27(26-20)14-16-7-5-4-6-8-16/h4-8,17,21H,9-15H2,1-3H3,(H,25,28).
What are the key properties of (1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate?
(1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate has a molecular weight of 441.60 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-5-oxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl) N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamate is sourced from PubChem (CID 69155360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).