(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

C24H31N3O2S — CID 69156776

IUPAC(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
SMILESCC12CCC(C1)C(C)(C)C2NC(=O)Oc1nn(Cc2ccccc2)c2c1CSCC2
InChIInChI=1S/C24H31N3O2S/c1-23(2)17-9-11-24(3,13-17)21(23)25-22(28)29-20-18-15-30-12-10-19(18)27(26-20)14-16-7-5-4-6-8-16/h4-8,17,21H,9-15H2,1-3H3,(H,25,28)
InChIKeyWNEAJQMGEMXGQK-UHFFFAOYSA-N
MW425.60 g/mol
LogP5.02
Rot. Bonds4

About (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

(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 (PubChem CID 69156776) has the molecular formula C24H31N3O2S and a molecular weight of 425.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID69156776
Molecular FormulaC24H31N3O2S
Molecular Weight425.60 g/mol
Exact Mass425.21
IUPAC Name(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
SMILESCC12CCC(C1)C(C)(C)C2NC(=O)Oc1nn(Cc2ccccc2)c2c1CSCC2
InChIInChI=1S/C24H31N3O2S/c1-23(2)17-9-11-24(3,13-17)21(23)25-22(28)29-20-18-15-30-12-10-19(18)27(26-20)14-16-7-5-4-6-8-16/h4-8,17,21H,9-15H2,1-3H3,(H,25,28)
InChIKeyWNEAJQMGEMXGQK-UHFFFAOYSA-N
XLogP5.02
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.60
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC12CCC(C1)C(C)(C)C2NC(=O)Oc1nn(Cc2ccccc2)c2c1CSCC2.
What is the InChIKey of (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?
The InChIKey is WNEAJQMGEMXGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S/c1-23(2)17-9-11-24(3,13-17)21(23)25-22(28)29-20-18-15-30-12-10-19(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-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-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 425.60 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 69156776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).