1-(4-methylphenyl)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C20H16F3N5OS — CID 56555904

IUPAC1-(4-methylphenyl)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(-n2ncc(C(=O)Nc3cc(-c4ccc(C)s4)[nH]n3)c2C(F)(F)F)cc1
InChIInChI=1S/C20H16F3N5OS/c1-11-3-6-13(7-4-11)28-18(20(21,22)23)14(10-24-28)19(29)25-17-9-15(26-27-17)16-8-5-12(2)30-16/h3-10H,1-2H3,(H2,25,26,27,29)
InChIKeyVNHXMNOBVFLDEH-UHFFFAOYSA-N
MW431.44 g/mol
LogP5.21
Rot. Bonds4

About 1-(4-methylphenyl)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-methylphenyl)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 56555904) has the molecular formula C20H16F3N5OS and a molecular weight of 431.44 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID56555904
Molecular FormulaC20H16F3N5OS
Molecular Weight431.44 g/mol
Exact Mass431.10
IUPAC Name1-(4-methylphenyl)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(-n2ncc(C(=O)Nc3cc(-c4ccc(C)s4)[nH]n3)c2C(F)(F)F)cc1
InChIInChI=1S/C20H16F3N5OS/c1-11-3-6-13(7-4-11)28-18(20(21,22)23)14(10-24-28)19(29)25-17-9-15(26-27-17)16-8-5-12(2)30-16/h3-10H,1-2H3,(H2,25,26,27,29)
InChIKeyVNHXMNOBVFLDEH-UHFFFAOYSA-N
XLogP5.21
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.44
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-methylphenyl)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 56555904) is 1-(4-methylphenyl)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1ccc(-n2ncc(C(=O)Nc3cc(-c4ccc(C)s4)[nH]n3)c2C(F)(F)F)cc1.
What is the InChIKey of 1-(4-methylphenyl)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is VNHXMNOBVFLDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5OS/c1-11-3-6-13(7-4-11)28-18(20(21,22)23)14(10-24-28)19(29)25-17-9-15(26-27-17)16-8-5-12(2)30-16/h3-10H,1-2H3,(H2,25,26,27,29).
What are the key properties of 1-(4-methylphenyl)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-methylphenyl)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 431.44 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-[5-(5-methylthiophen-2-yl)-1H-pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 56555904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).