4-(2-methylpropyl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C13H21N3OS — CID 135634147

IUPAC4-(2-methylpropyl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCC(C)CC1SCC(=O)Nc2c1cnn2C(C)C
InChIInChI=1S/C13H21N3OS/c1-8(2)5-11-10-6-14-16(9(3)4)13(10)15-12(17)7-18-11/h6,8-9,11H,5,7H2,1-4H3,(H,15,17)
InChIKeyVNGCDHWREZEFKO-UHFFFAOYSA-N
MW267.40 g/mol
LogP3.24
Rot. Bonds3

About 4-(2-methylpropyl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

4-(2-methylpropyl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135634147) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 4-(2-methylpropyl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(2-methylpropyl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135634147
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name4-(2-methylpropyl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCC(C)CC1SCC(=O)Nc2c1cnn2C(C)C
InChIInChI=1S/C13H21N3OS/c1-8(2)5-11-10-6-14-16(9(3)4)13(10)15-12(17)7-18-11/h6,8-9,11H,5,7H2,1-4H3,(H,15,17)
InChIKeyVNGCDHWREZEFKO-UHFFFAOYSA-N
XLogP3.24
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-butyl-4-(1,5-dimethyl-1H-pyrazol-4-yl)-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 135632650
1-tert-butyl-4-(1-methyl-1H-pyrazol-4-yl)-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 135632744
1-cyclopentyl-4-isobutyl-6,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(4H)-one
CID 135634087
1,4-diisopropyl-6,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(4H)-one
CID 135634533
1-isopropyl-4-(trifluoromethyl)-6,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(4H)-one
CID 135634596
4-(tert-butyl)-1-isopropyl-6,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(4H)-one
CID 135634597
(4R)-1-propan-2-yl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669929
(4S)-1-propan-2-yl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669930
6-Amino-1-methyl-4,5,6,8-tetrahydropyrazolo[5,4-b]azepin-7-one
CID 137052799
4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1-methyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 135632839
1-methyl-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 135632845
4-(1,5-dimethyl-1H-pyrazol-4-yl)-1-methyl-4,6-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-ol
CID 135632906

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(2-methylpropyl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135634147) is 4-(2-methylpropyl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(2-methylpropyl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(2-methylpropyl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is CC(C)CC1SCC(=O)Nc2c1cnn2C(C)C.
What is the InChIKey of 4-(2-methylpropyl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is VNGCDHWREZEFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-8(2)5-11-10-6-14-16(9(3)4)13(10)15-12(17)7-18-11/h6,8-9,11H,5,7H2,1-4H3,(H,15,17).
What are the key properties of 4-(2-methylpropyl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(2-methylpropyl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 267.40 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-1-propan-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135634147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).