1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-propan-2-ylpyrazole-4-carboxamide

C21H20FN7OS — CID 55609101

IUPAC1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-propan-2-ylpyrazole-4-carboxamide
SMILESCSc1nnnn1-c1cccc(NC(=O)c2cnn(-c3ccc(F)cc3)c2C(C)C)c1
InChIInChI=1S/C21H20FN7OS/c1-13(2)19-18(12-23-28(19)16-9-7-14(22)8-10-16)20(30)24-15-5-4-6-17(11-15)29-21(31-3)25-26-27-29/h4-13H,1-3H3,(H,24,30)
InChIKeyZJBOXAWKLSWLMO-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.08
Rot. Bonds6

About 1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-propan-2-ylpyrazole-4-carboxamide

1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-propan-2-ylpyrazole-4-carboxamide (PubChem CID 55609101) has the molecular formula C21H20FN7OS and a molecular weight of 437.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-propan-2-ylpyrazole-4-carboxamide
PubChem CID55609101
Molecular FormulaC21H20FN7OS
Molecular Weight437.50 g/mol
Exact Mass437.14
IUPAC Name1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-propan-2-ylpyrazole-4-carboxamide
SMILESCSc1nnnn1-c1cccc(NC(=O)c2cnn(-c3ccc(F)cc3)c2C(C)C)c1
InChIInChI=1S/C21H20FN7OS/c1-13(2)19-18(12-23-28(19)16-9-7-14(22)8-10-16)20(30)24-15-5-4-6-17(11-15)29-21(31-3)25-26-27-29/h4-13H,1-3H3,(H,24,30)
InChIKeyZJBOXAWKLSWLMO-UHFFFAOYSA-N
XLogP4.08
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-fluoro-2-iodo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 55966320
N-(3-ethylphenyl)-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 55581176
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 38679670
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]pyridine-4-carboxamide
CID 51078036
N-(4-acetamidophenyl)-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 31882537
5-bromo-2-chloro-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 39126999
1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55609183
4-iodo-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 38679629
2-bromo-5-methoxy-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]benzamide
CID 39127304
1-(4-fluorophenyl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-5-propan-2-ylpyrazole-4-carboxamide
CID 31887523
N-[3-(carbamoylamino)phenyl]-1-(4-chlorophenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 31814455
N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-1,3-diphenylpyrazole-4-carboxamide
CID 38680315

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-propan-2-ylpyrazole-4-carboxamide (CID 55609101) is 1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-propan-2-ylpyrazole-4-carboxamide is CSc1nnnn1-c1cccc(NC(=O)c2cnn(-c3ccc(F)cc3)c2C(C)C)c1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is ZJBOXAWKLSWLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7OS/c1-13(2)19-18(12-23-28(19)16-9-7-14(22)8-10-16)20(30)24-15-5-4-6-17(11-15)29-21(31-3)25-26-27-29/h4-13H,1-3H3,(H,24,30).
What are the key properties of 1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-propan-2-ylpyrazole-4-carboxamide?
1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 55609101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).