N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]prop-2-enamide

C16H12F3N5O — CID 169173098

IUPACN-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ncc2cnn(Cc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C16H12F3N5O/c1-2-13(25)22-15-20-7-11-8-21-24(14(11)23-15)9-10-3-5-12(6-4-10)16(17,18)19/h2-8H,1,9H2,(H,20,22,23,25)
InChIKeyPBNIXPNFTONDHG-UHFFFAOYSA-N
MW347.30 g/mol
LogP3.02
Rot. Bonds4

About N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]prop-2-enamide

N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]prop-2-enamide (PubChem CID 169173098) has the molecular formula C16H12F3N5O and a molecular weight of 347.30 g/mol. Its IUPAC name is N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]prop-2-enamide
PubChem CID169173098
Molecular FormulaC16H12F3N5O
Molecular Weight347.30 g/mol
Exact Mass347.10
IUPAC NameN-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ncc2cnn(Cc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C16H12F3N5O/c1-2-13(25)22-15-20-7-11-8-21-24(14(11)23-15)9-10-3-5-12(6-4-10)16(17,18)19/h2-8H,1,9H2,(H,20,22,23,25)
InChIKeyPBNIXPNFTONDHG-UHFFFAOYSA-N
XLogP3.02
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 169223341
N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-c]pyridin-5-yl]prop-2-enamide
CID 169173159
N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
CID 130313805
N-[4-[[6-(4-fluoroanilino)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]but-2-enamide
CID 162774428
N-[3-[[6-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
CID 146478990
N-[1-[4-(trifluoromethyl)phenyl]indazol-6-yl]prop-2-enamide
CID 169173148
1-[3-[[6-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]but-3-en-2-one
CID 163840426
1-[(4-tert-butylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 16778913
4-methoxy-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxylic acid
CID 117232726
N-[[(6R)-4-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-6-yl]methyl]prop-2-enamide
CID 175945467
2-[5-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethanol
CID 115068627
5-iodo-2-[[4-(trifluoromethyl)phenyl]methyl]pyridazin-3-one
CID 114553349

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]prop-2-enamide?
The IUPAC name of N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]prop-2-enamide (CID 169173098) is N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]prop-2-enamide?
The canonical SMILES for N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]prop-2-enamide is C=CC(=O)Nc1ncc2cnn(Cc3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]prop-2-enamide?
The InChIKey is PBNIXPNFTONDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5O/c1-2-13(25)22-15-20-7-11-8-21-24(14(11)23-15)9-10-3-5-12(6-4-10)16(17,18)19/h2-8H,1,9H2,(H,20,22,23,25).
What are the key properties of N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]prop-2-enamide?
N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]prop-2-enamide has a molecular weight of 347.30 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-6-yl]prop-2-enamide is sourced from PubChem (CID 169173098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).