1-(2,4-difluorophenyl)-N,5-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrazole-4-carboxamide

C19H15F2N5O2S — CID 135949705

IUPAC1-(2,4-difluorophenyl)-N,5-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)cnn1-c1ccc(F)cc1F
InChIInChI=1S/C19H15F2N5O2S/c1-10-12(8-22-26(10)15-4-3-11(20)7-13(15)21)19(28)25(2)9-16-23-14-5-6-29-17(14)18(27)24-16/h3-8H,9H2,1-2H3,(H,23,24,27)
InChIKeyONEORPXUWMSBSL-UHFFFAOYSA-N
MW415.43 g/mol
LogP3.03
Rot. Bonds4

About 1-(2,4-difluorophenyl)-N,5-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrazole-4-carboxamide

1-(2,4-difluorophenyl)-N,5-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrazole-4-carboxamide (PubChem CID 135949705) has the molecular formula C19H15F2N5O2S and a molecular weight of 415.43 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-N,5-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-N,5-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrazole-4-carboxamide
PubChem CID135949705
Molecular FormulaC19H15F2N5O2S
Molecular Weight415.43 g/mol
Exact Mass415.09
IUPAC Name1-(2,4-difluorophenyl)-N,5-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrazole-4-carboxamide
SMILESCc1c(C(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)cnn1-c1ccc(F)cc1F
InChIInChI=1S/C19H15F2N5O2S/c1-10-12(8-22-26(10)15-4-3-11(20)7-13(15)21)19(28)25(2)9-16-23-14-5-6-29-17(14)18(27)24-16/h3-8H,9H2,1-2H3,(H,23,24,27)
InChIKeyONEORPXUWMSBSL-UHFFFAOYSA-N
XLogP3.03
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-N,5-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(2,4-difluorophenyl)-N,5-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrazole-4-carboxamide (CID 135949705) is 1-(2,4-difluorophenyl)-N,5-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2,4-difluorophenyl)-N,5-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(2,4-difluorophenyl)-N,5-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrazole-4-carboxamide is Cc1c(C(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)cnn1-c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-N,5-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrazole-4-carboxamide?
The InChIKey is ONEORPXUWMSBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N5O2S/c1-10-12(8-22-26(10)15-4-3-11(20)7-13(15)21)19(28)25(2)9-16-23-14-5-6-29-17(14)18(27)24-16/h3-8H,9H2,1-2H3,(H,23,24,27).
What are the key properties of 1-(2,4-difluorophenyl)-N,5-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrazole-4-carboxamide?
1-(2,4-difluorophenyl)-N,5-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 415.43 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-N,5-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 135949705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).