N-(2,6-difluorophenyl)-1-methyl-5-(2-methyl-5-pyridin-3-ylthiophen-3-yl)pyrazole-3-carboxamide

C21H16F2N4OS — CID 118610851

IUPACN-(2,6-difluorophenyl)-1-methyl-5-(2-methyl-5-pyridin-3-ylthiophen-3-yl)pyrazole-3-carboxamide
SMILESCc1sc(-c2cccnc2)cc1-c1cc(C(=O)Nc2c(F)cccc2F)nn1C
InChIInChI=1S/C21H16F2N4OS/c1-12-14(9-19(29-12)13-5-4-8-24-11-13)18-10-17(26-27(18)2)21(28)25-20-15(22)6-3-7-16(20)23/h3-11H,1-2H3,(H,25,28)
InChIKeyQLNXDLFKEBSREH-UHFFFAOYSA-N
MW410.45 g/mol
LogP5.05
Rot. Bonds4

About N-(2,6-difluorophenyl)-1-methyl-5-(2-methyl-5-pyridin-3-ylthiophen-3-yl)pyrazole-3-carboxamide

N-(2,6-difluorophenyl)-1-methyl-5-(2-methyl-5-pyridin-3-ylthiophen-3-yl)pyrazole-3-carboxamide (PubChem CID 118610851) has the molecular formula C21H16F2N4OS and a molecular weight of 410.45 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-1-methyl-5-(2-methyl-5-pyridin-3-ylthiophen-3-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-1-methyl-5-(2-methyl-5-pyridin-3-ylthiophen-3-yl)pyrazole-3-carboxamide
PubChem CID118610851
Molecular FormulaC21H16F2N4OS
Molecular Weight410.45 g/mol
Exact Mass410.10
IUPAC NameN-(2,6-difluorophenyl)-1-methyl-5-(2-methyl-5-pyridin-3-ylthiophen-3-yl)pyrazole-3-carboxamide
SMILESCc1sc(-c2cccnc2)cc1-c1cc(C(=O)Nc2c(F)cccc2F)nn1C
InChIInChI=1S/C21H16F2N4OS/c1-12-14(9-19(29-12)13-5-4-8-24-11-13)18-10-17(26-27(18)2)21(28)25-20-15(22)6-3-7-16(20)23/h3-11H,1-2H3,(H,25,28)
InChIKeyQLNXDLFKEBSREH-UHFFFAOYSA-N
XLogP5.05
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.45
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-1-methyl-5-(2-methyl-5-pyridin-3-ylthiophen-3-yl)pyrazole-3-carboxamide?
The IUPAC name of N-(2,6-difluorophenyl)-1-methyl-5-(2-methyl-5-pyridin-3-ylthiophen-3-yl)pyrazole-3-carboxamide (CID 118610851) is N-(2,6-difluorophenyl)-1-methyl-5-(2-methyl-5-pyridin-3-ylthiophen-3-yl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-1-methyl-5-(2-methyl-5-pyridin-3-ylthiophen-3-yl)pyrazole-3-carboxamide?
The canonical SMILES for N-(2,6-difluorophenyl)-1-methyl-5-(2-methyl-5-pyridin-3-ylthiophen-3-yl)pyrazole-3-carboxamide is Cc1sc(-c2cccnc2)cc1-c1cc(C(=O)Nc2c(F)cccc2F)nn1C.
What is the InChIKey of N-(2,6-difluorophenyl)-1-methyl-5-(2-methyl-5-pyridin-3-ylthiophen-3-yl)pyrazole-3-carboxamide?
The InChIKey is QLNXDLFKEBSREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4OS/c1-12-14(9-19(29-12)13-5-4-8-24-11-13)18-10-17(26-27(18)2)21(28)25-20-15(22)6-3-7-16(20)23/h3-11H,1-2H3,(H,25,28).
What are the key properties of N-(2,6-difluorophenyl)-1-methyl-5-(2-methyl-5-pyridin-3-ylthiophen-3-yl)pyrazole-3-carboxamide?
N-(2,6-difluorophenyl)-1-methyl-5-(2-methyl-5-pyridin-3-ylthiophen-3-yl)pyrazole-3-carboxamide has a molecular weight of 410.45 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-1-methyl-5-(2-methyl-5-pyridin-3-ylthiophen-3-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 118610851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).