(Z)-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]but-2-enamide

C19H18F3N5O2 — CID 40908547

IUPAC(Z)-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]but-2-enamide
SMILESC/C=C\C(=O)NCCn1ncc2c(=O)n(Cc3cccc(C(F)(F)F)c3)cnc21
InChIInChI=1S/C19H18F3N5O2/c1-2-4-16(28)23-7-8-27-17-15(10-25-27)18(29)26(12-24-17)11-13-5-3-6-14(9-13)19(20,21)22/h2-6,9-10,12H,7-8,11H2,1H3,(H,23,28)/b4-2-
InChIKeyJGXQCBFNVVXREB-RQOWECAXSA-N
MW405.38 g/mol
LogP2.35
Rot. Bonds6

About (Z)-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]but-2-enamide

(Z)-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]but-2-enamide (PubChem CID 40908547) has the molecular formula C19H18F3N5O2 and a molecular weight of 405.38 g/mol. Its IUPAC name is (Z)-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]but-2-enamide
PubChem CID40908547
Molecular FormulaC19H18F3N5O2
Molecular Weight405.38 g/mol
Exact Mass405.14
IUPAC Name(Z)-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]but-2-enamide
SMILESC/C=C\C(=O)NCCn1ncc2c(=O)n(Cc3cccc(C(F)(F)F)c3)cnc21
InChIInChI=1S/C19H18F3N5O2/c1-2-4-16(28)23-7-8-27-17-15(10-25-27)18(29)26(12-24-17)11-13-5-3-6-14(9-13)19(20,21)22/h2-6,9-10,12H,7-8,11H2,1H3,(H,23,28)/b4-2-
InChIKeyJGXQCBFNVVXREB-RQOWECAXSA-N
XLogP2.35
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-Benzyl-1-cyclopentyl-1,5-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one
CID 135566500
3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]-1-[4-(trifluoromethyl)phenyl]urea
CID 135869421
6-[(3s,4s)-1-Benzyl-4-Methylpyrrolidin-3-Yl]-1-(1-Methylethyl)-1,5-Dihydro-4h-Pyrazolo[3,4-D]pyrimidin-4-One
CID 135566501
6-[(3-Fluoroanilino)methyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 132260168
trans-1-cyclopentyl-6-(4-methyl-1-(3-methylbenzyl)pyrrolidin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 135860086
1-cyclopentyl-6-[(1R)-1-(3-phenylpyrrolidin-1-yl)ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135873914
trans-6-(1-benzyl-4-methylpyrrolidin-3-yl)-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 135875901
7,7-Dimethyl-N-{1-methyl-1-[4-(trifluoromethyl)phenyl]ethyl}-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136030614
N-[3-(2-fluorophenyl)pentan-3-yl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136030746
N-{1-Ethyl-1-[4-(trifluoromethyl)phenyl]propyl}-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059340
7,7-Dimethyl-5-phenyl-N-{1-propyl-1-[4-(trifluoromethyl)phenyl]-butyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059341
N-{1-Butyl-1-[4-(trifluoromethyl)phenyl]pentyl}-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059342

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]but-2-enamide?
The IUPAC name of (Z)-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]but-2-enamide (CID 40908547) is (Z)-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]but-2-enamide.
What is the SMILES notation for (Z)-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]but-2-enamide?
The canonical SMILES for (Z)-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]but-2-enamide is C/C=C\C(=O)NCCn1ncc2c(=O)n(Cc3cccc(C(F)(F)F)c3)cnc21.
What is the InChIKey of (Z)-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]but-2-enamide?
The InChIKey is JGXQCBFNVVXREB-RQOWECAXSA-N. The full InChI is InChI=1S/C19H18F3N5O2/c1-2-4-16(28)23-7-8-27-17-15(10-25-27)18(29)26(12-24-17)11-13-5-3-6-14(9-13)19(20,21)22/h2-6,9-10,12H,7-8,11H2,1H3,(H,23,28)/b4-2-.
What are the key properties of (Z)-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]but-2-enamide?
(Z)-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]but-2-enamide has a molecular weight of 405.38 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-[4-oxo-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]but-2-enamide is sourced from PubChem (CID 40908547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).