3-(4-fluorophenyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxamide

C18H17FN4OS — CID 70753029

IUPAC3-(4-fluorophenyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxamide
SMILESCc1nc2c(s1)CCCC2NC(=O)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C18H17FN4OS/c1-10-20-17-13(3-2-4-16(17)25-10)21-18(24)15-9-14(22-23-15)11-5-7-12(19)8-6-11/h5-9,13H,2-4H2,1H3,(H,21,24)(H,22,23)
InChIKeyUOBUWXTXPFDLEB-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.79
Rot. Bonds3

About 3-(4-fluorophenyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxamide

3-(4-fluorophenyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxamide (PubChem CID 70753029) has the molecular formula C18H17FN4OS and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxamide
PubChem CID70753029
Molecular FormulaC18H17FN4OS
Molecular Weight356.43 g/mol
Exact Mass356.11
IUPAC Name3-(4-fluorophenyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxamide
SMILESCc1nc2c(s1)CCCC2NC(=O)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C18H17FN4OS/c1-10-20-17-13(3-2-4-16(17)25-10)21-18(24)15-9-14(22-23-15)11-5-7-12(19)8-6-11/h5-9,13H,2-4H2,1H3,(H,21,24)(H,22,23)
InChIKeyUOBUWXTXPFDLEB-UHFFFAOYSA-N
XLogP3.79
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxamide (CID 70753029) is 3-(4-fluorophenyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxamide is Cc1nc2c(s1)CCCC2NC(=O)c1cc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of 3-(4-fluorophenyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is UOBUWXTXPFDLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4OS/c1-10-20-17-13(3-2-4-16(17)25-10)21-18(24)15-9-14(22-23-15)11-5-7-12(19)8-6-11/h5-9,13H,2-4H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 3-(4-fluorophenyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxamide?
3-(4-fluorophenyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 356.43 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 70753029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).