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

C18H19N5OS — CID 135658595

IUPAC1-phenyl-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C)c(C)c1C1SCC(=O)Nc2c1cnn2-c1ccccc1
InChIInChI=1S/C18H19N5OS/c1-11-16(12(2)22(3)21-11)17-14-9-19-23(13-7-5-4-6-8-13)18(14)20-15(24)10-25-17/h4-9,17H,10H2,1-3H3,(H,20,24)
InChIKeyPIMQGXQXIVBJPK-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.00
Rot. Bonds2

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

1-phenyl-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135658595) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 1-phenyl-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name1-phenyl-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135658595
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name1-phenyl-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(C)c(C)c1C1SCC(=O)Nc2c1cnn2-c1ccccc1
InChIInChI=1S/C18H19N5OS/c1-11-16(12(2)22(3)21-11)17-14-9-19-23(13-7-5-4-6-8-13)18(14)20-15(24)10-25-17/h4-9,17H,10H2,1-3H3,(H,20,24)
InChIKeyPIMQGXQXIVBJPK-UHFFFAOYSA-N
XLogP3.00
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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N-methyl-2-[(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfanyl]acetamide
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N-(2,4-Dimethylphenyl)-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
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N-(2,6-Dimethylphenyl)-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
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N-[(4-Methylphenyl)methyl]-3-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)propanamide
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N-[(2-Methylphenyl)methyl]-3-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)propanamide
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N-Butyl-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
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4-[4-(Dimethylamino)phenyl]-3-methyl-1-(2-methylphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-7-one
CID 135546839
3-Methyl-1-(4-methylphenyl)-4-(thiophen-3-YL)-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-7-one
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N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 1-phenyl-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135658595) is 1-phenyl-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 1-phenyl-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 1-phenyl-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(C)c(C)c1C1SCC(=O)Nc2c1cnn2-c1ccccc1.
What is the InChIKey of 1-phenyl-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is PIMQGXQXIVBJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c1-11-16(12(2)22(3)21-11)17-14-9-19-23(13-7-5-4-6-8-13)18(14)20-15(24)10-25-17/h4-9,17H,10H2,1-3H3,(H,20,24).
What are the key properties of 1-phenyl-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
1-phenyl-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 353.45 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-(1,3,5-trimethylpyrazol-4-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135658595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).