1-methyl-N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide

C14H12F3N5O2S — CID 135907207

IUPAC1-methyl-N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c2cc(C(=O)NCCc3cc(=O)[nH]cn3)sc21
InChIInChI=1S/C14H12F3N5O2S/c1-22-13-8(11(21-22)14(15,16)17)5-9(25-13)12(24)18-3-2-7-4-10(23)20-6-19-7/h4-6H,2-3H2,1H3,(H,18,24)(H,19,20,23)
InChIKeyPIBXRKKBNNUGEU-UHFFFAOYSA-N
MW371.34 g/mol
LogP1.71
Rot. Bonds4

About 1-methyl-N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide

1-methyl-N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 135907207) has the molecular formula C14H12F3N5O2S and a molecular weight of 371.34 g/mol. Its IUPAC name is 1-methyl-N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID135907207
Molecular FormulaC14H12F3N5O2S
Molecular Weight371.34 g/mol
Exact Mass371.07
IUPAC Name1-methyl-N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c2cc(C(=O)NCCc3cc(=O)[nH]cn3)sc21
InChIInChI=1S/C14H12F3N5O2S/c1-22-13-8(11(21-22)14(15,16)17)5-9(25-13)12(24)18-3-2-7-4-10(23)20-6-19-7/h4-6H,2-3H2,1H3,(H,18,24)(H,19,20,23)
InChIKeyPIBXRKKBNNUGEU-UHFFFAOYSA-N
XLogP1.71
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide (CID 135907207) is 1-methyl-N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)c2cc(C(=O)NCCc3cc(=O)[nH]cn3)sc21.
What is the InChIKey of 1-methyl-N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is PIBXRKKBNNUGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O2S/c1-22-13-8(11(21-22)14(15,16)17)5-9(25-13)12(24)18-3-2-7-4-10(23)20-6-19-7/h4-6H,2-3H2,1H3,(H,18,24)(H,19,20,23).
What are the key properties of 1-methyl-N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide?
1-methyl-N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 371.34 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 135907207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).