4-(1,3-dimethylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C13H17N5OS — CID 135632491

IUPAC4-(1,3-dimethylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C)cc1C1SCC(=O)Nc2c1c(C)nn2C
InChIInChI=1S/C13H17N5OS/c1-7-9(5-17(3)15-7)12-11-8(2)16-18(4)13(11)14-10(19)6-20-12/h5,12H,6H2,1-4H3,(H,14,19)
InChIKeySFAUSLNGKFDSNS-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.55
Rot. Bonds1

About 4-(1,3-dimethylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

4-(1,3-dimethylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135632491) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 4-(1,3-dimethylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(1,3-dimethylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135632491
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name4-(1,3-dimethylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C)cc1C1SCC(=O)Nc2c1c(C)nn2C
InChIInChI=1S/C13H17N5OS/c1-7-9(5-17(3)15-7)12-11-8(2)16-18(4)13(11)14-10(19)6-20-12/h5,12H,6H2,1-4H3,(H,14,19)
InChIKeySFAUSLNGKFDSNS-UHFFFAOYSA-N
XLogP1.55
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(1,3-dimethylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one with MolForge

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Related Compounds

4-(2,4-dichlorophenyl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135554126
1,3-dimethyl-4-(1H-pyrazol-5-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136640085
(4R)-1-cyclohexyl-4-(1,3-dimethylpyrazol-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 96558425
4-(1,3-dimethyl-7-oxo-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl)benzoic acid
CID 135633014
1,3-dimethyl-4-[4-(4-methylphenoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136640049
4-(6-methoxynaphthalen-2-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135799706
1,3-dimethyl-4-quinolin-6-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135632472
(4S)-1,3-dimethyl-4-[4-(pyridin-2-ylmethoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669758
(4R)-1,3-dimethyl-4-[4-(pyridin-2-ylmethoxy)phenyl]-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669757
4-(1-ethyl-3-methylpyrazol-4-yl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135632839
(4S)-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669934
3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-1-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136639884

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(1,3-dimethylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135632491) is 4-(1,3-dimethylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(1,3-dimethylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(1,3-dimethylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(C)cc1C1SCC(=O)Nc2c1c(C)nn2C.
What is the InChIKey of 4-(1,3-dimethylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is SFAUSLNGKFDSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-7-9(5-17(3)15-7)12-11-8(2)16-18(4)13(11)14-10(19)6-20-12/h5,12H,6H2,1-4H3,(H,14,19).
What are the key properties of 4-(1,3-dimethylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(1,3-dimethylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 291.38 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethylpyrazol-4-yl)-1,3-dimethyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135632491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).