N-ethyl-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C19H18F3N7 — CID 90006003

IUPACN-ethyl-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCNc1ncnc2c1c(-c1cnn(C)c1-c1ccc(C(F)(F)F)cc1)nn2C
InChIInChI=1S/C19H18F3N7/c1-4-23-17-14-15(27-29(3)18(14)25-10-24-17)13-9-26-28(2)16(13)11-5-7-12(8-6-11)19(20,21)22/h5-10H,4H2,1-3H3,(H,23,24,25)
InChIKeyFQYFLCVKLWNMLX-UHFFFAOYSA-N
MW401.40 g/mol
LogP3.88
Rot. Bonds4

About N-ethyl-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine

N-ethyl-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 90006003) has the molecular formula C19H18F3N7 and a molecular weight of 401.40 g/mol. Its IUPAC name is N-ethyl-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID90006003
Molecular FormulaC19H18F3N7
Molecular Weight401.40 g/mol
Exact Mass401.16
IUPAC NameN-ethyl-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCNc1ncnc2c1c(-c1cnn(C)c1-c1ccc(C(F)(F)F)cc1)nn2C
InChIInChI=1S/C19H18F3N7/c1-4-23-17-14-15(27-29(3)18(14)25-10-24-17)13-9-26-28(2)16(13)11-5-7-12(8-6-11)19(20,21)22/h5-10H,4H2,1-3H3,(H,23,24,25)
InChIKeyFQYFLCVKLWNMLX-UHFFFAOYSA-N
XLogP3.88
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-ethyl-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 90006003) is N-ethyl-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-ethyl-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-ethyl-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine is CCNc1ncnc2c1c(-c1cnn(C)c1-c1ccc(C(F)(F)F)cc1)nn2C.
What is the InChIKey of N-ethyl-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is FQYFLCVKLWNMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N7/c1-4-23-17-14-15(27-29(3)18(14)25-10-24-17)13-9-26-28(2)16(13)11-5-7-12(8-6-11)19(20,21)22/h5-10H,4H2,1-3H3,(H,23,24,25).
What are the key properties of N-ethyl-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
N-ethyl-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 401.40 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-methyl-3-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 90006003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).