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

C19H16FN5O2S — CID 135898109

IUPAC1-(2-fluorophenyl)-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-c1ccccc1F
InChIInChI=1S/C19H16FN5O2S/c1-11-12(9-21-25(11)15-6-4-3-5-13(15)20)19(27)24(2)10-16-22-14-7-8-28-17(14)18(26)23-16/h3-9H,10H2,1-2H3,(H,22,23,26)
InChIKeyKOGVMVVQTDJZMC-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.89
Rot. Bonds4

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

1-(2-fluorophenyl)-N,5-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrazole-4-carboxamide (PubChem CID 135898109) has the molecular formula C19H16FN5O2S and a molecular weight of 397.44 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N,5-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N,5-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrazole-4-carboxamide
PubChem CID135898109
Molecular FormulaC19H16FN5O2S
Molecular Weight397.44 g/mol
Exact Mass397.10
IUPAC Name1-(2-fluorophenyl)-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-c1ccccc1F
InChIInChI=1S/C19H16FN5O2S/c1-11-12(9-21-25(11)15-6-4-3-5-13(15)20)19(27)24(2)10-16-22-14-7-8-28-17(14)18(26)23-16/h3-9H,10H2,1-2H3,(H,22,23,26)
InChIKeyKOGVMVVQTDJZMC-UHFFFAOYSA-N
XLogP2.89
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N,5-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(2-fluorophenyl)-N,5-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrazole-4-carboxamide (CID 135898109) is 1-(2-fluorophenyl)-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-fluorophenyl)-N,5-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-fluorophenyl)-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-c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-N,5-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrazole-4-carboxamide?
The InChIKey is KOGVMVVQTDJZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O2S/c1-11-12(9-21-25(11)15-6-4-3-5-13(15)20)19(27)24(2)10-16-22-14-7-8-28-17(14)18(26)23-16/h3-9H,10H2,1-2H3,(H,22,23,26).
What are the key properties of 1-(2-fluorophenyl)-N,5-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrazole-4-carboxamide?
1-(2-fluorophenyl)-N,5-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 397.44 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N,5-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 135898109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).