3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propanamide

C19H16F3N7O2 — CID 46691307

IUPAC3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propanamide
SMILESCn1ncc2c(=O)n(CCC(=O)Nc3cc(C(F)(F)F)ccc3-n3cccn3)cnc21
InChIInChI=1S/C19H16F3N7O2/c1-27-17-13(10-25-27)18(31)28(11-23-17)8-5-16(30)26-14-9-12(19(20,21)22)3-4-15(14)29-7-2-6-24-29/h2-4,6-7,9-11H,5,8H2,1H3,(H,26,30)
InChIKeyVFMBJTGYJJRWPY-UHFFFAOYSA-N
MW431.38 g/mol
LogP2.36
Rot. Bonds5

About 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propanamide

3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propanamide (PubChem CID 46691307) has the molecular formula C19H16F3N7O2 and a molecular weight of 431.38 g/mol. Its IUPAC name is 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propanamide
PubChem CID46691307
Molecular FormulaC19H16F3N7O2
Molecular Weight431.38 g/mol
Exact Mass431.13
IUPAC Name3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propanamide
SMILESCn1ncc2c(=O)n(CCC(=O)Nc3cc(C(F)(F)F)ccc3-n3cccn3)cnc21
InChIInChI=1S/C19H16F3N7O2/c1-27-17-13(10-25-27)18(31)28(11-23-17)8-5-16(30)26-14-9-12(19(20,21)22)3-4-15(14)29-7-2-6-24-29/h2-4,6-7,9-11H,5,8H2,1H3,(H,26,30)
InChIKeyVFMBJTGYJJRWPY-UHFFFAOYSA-N
XLogP2.36
TPSA99.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propanamide (CID 46691307) is 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propanamide is Cn1ncc2c(=O)n(CCC(=O)Nc3cc(C(F)(F)F)ccc3-n3cccn3)cnc21.
What is the InChIKey of 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propanamide?
The InChIKey is VFMBJTGYJJRWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N7O2/c1-27-17-13(10-25-27)18(31)28(11-23-17)8-5-16(30)26-14-9-12(19(20,21)22)3-4-15(14)29-7-2-6-24-29/h2-4,6-7,9-11H,5,8H2,1H3,(H,26,30).
What are the key properties of 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propanamide?
3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propanamide has a molecular weight of 431.38 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 46691307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).