3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one

C16H21N3OS — CID 136524303

IUPAC3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one
SMILESCc1n[nH]c(C)c1CCC(=O)N1CCCc2sccc2C1
InChIInChI=1S/C16H21N3OS/c1-11-14(12(2)18-17-11)5-6-16(20)19-8-3-4-15-13(10-19)7-9-21-15/h7,9H,3-6,8,10H2,1-2H3,(H,17,18)
InChIKeyAARWSTWCUDZPOQ-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.00
Rot. Bonds3

About 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one

3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one (PubChem CID 136524303) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one
PubChem CID136524303
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one
SMILESCc1n[nH]c(C)c1CCC(=O)N1CCCc2sccc2C1
InChIInChI=1S/C16H21N3OS/c1-11-14(12(2)18-17-11)5-6-16(20)19-8-3-4-15-13(10-19)7-9-21-15/h7,9H,3-6,8,10H2,1-2H3,(H,17,18)
InChIKeyAARWSTWCUDZPOQ-UHFFFAOYSA-N
XLogP3.00
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 42470355

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one (CID 136524303) is 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one is Cc1n[nH]c(C)c1CCC(=O)N1CCCc2sccc2C1.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one?
The InChIKey is AARWSTWCUDZPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-11-14(12(2)18-17-11)5-6-16(20)19-8-3-4-15-13(10-19)7-9-21-15/h7,9H,3-6,8,10H2,1-2H3,(H,17,18).
What are the key properties of 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one?
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one has a molecular weight of 303.43 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)propan-1-one is sourced from PubChem (CID 136524303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).