4-(aminomethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-phthalazin-1-one

C14H12F3N5O — CID 166175843

IUPAC4-(aminomethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-phthalazin-1-one
SMILESCn1nc(C(F)(F)F)cc1-c1ccc2c(c1)C(CN)N=NC2=O
InChIInChI=1S/C14H12F3N5O/c1-22-11(5-12(21-22)14(15,16)17)7-2-3-8-9(4-7)10(6-18)19-20-13(8)23/h2-5,10H,6,18H2,1H3
InChIKeyGOQATGHJPIHLSR-UHFFFAOYSA-N
MW323.28 g/mol
LogP2.71
Rot. Bonds2

About 4-(aminomethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-phthalazin-1-one

4-(aminomethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-phthalazin-1-one (PubChem CID 166175843) has the molecular formula C14H12F3N5O and a molecular weight of 323.28 g/mol. Its IUPAC name is 4-(aminomethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-phthalazin-1-one.

Molecular Properties

Compound Name4-(aminomethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-phthalazin-1-one
PubChem CID166175843
Molecular FormulaC14H12F3N5O
Molecular Weight323.28 g/mol
Exact Mass323.10
IUPAC Name4-(aminomethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-phthalazin-1-one
SMILESCn1nc(C(F)(F)F)cc1-c1ccc2c(c1)C(CN)N=NC2=O
InChIInChI=1S/C14H12F3N5O/c1-22-11(5-12(21-22)14(15,16)17)7-2-3-8-9(4-7)10(6-18)19-20-13(8)23/h2-5,10H,6,18H2,1H3
InChIKeyGOQATGHJPIHLSR-UHFFFAOYSA-N
XLogP2.71
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(aminomethyl)-6-[5-(5-chloro-1-methylpyrazol-4-yl)-1-methylpyrazol-4-yl]-4H-phthalazin-1-one
CID 166176019
ethane;1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-2-one
CID 178058226
4-(aminomethyl)-6-(6-cyclopropyloxyimidazo[1,2-a]pyridin-3-yl)-4H-phthalazin-1-one
CID 166175935
1-(difluoromethyl)-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-2-one
CID 162651648
1-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azetidine-3-carboxylic acid
CID 167840125
4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyrrolidin-1-ylpyridine
CID 166275105
8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 126835418
2-(hydroxymethyl)-6-[3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]oxane-3,5-diol
CID 123426090
2-[3-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide
CID 175826085
2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 4036144
6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-3-amine
CID 90184798
5-(2-bromo-4-fluorophenyl)-1-methyl-3-(trifluoromethyl)pyrazole
CID 155293864

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-phthalazin-1-one?
The IUPAC name of 4-(aminomethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-phthalazin-1-one (CID 166175843) is 4-(aminomethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-phthalazin-1-one.
What is the SMILES notation for 4-(aminomethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-phthalazin-1-one?
The canonical SMILES for 4-(aminomethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-phthalazin-1-one is Cn1nc(C(F)(F)F)cc1-c1ccc2c(c1)C(CN)N=NC2=O.
What is the InChIKey of 4-(aminomethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-phthalazin-1-one?
The InChIKey is GOQATGHJPIHLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O/c1-22-11(5-12(21-22)14(15,16)17)7-2-3-8-9(4-7)10(6-18)19-20-13(8)23/h2-5,10H,6,18H2,1H3.
What are the key properties of 4-(aminomethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-phthalazin-1-one?
4-(aminomethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-phthalazin-1-one has a molecular weight of 323.28 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-phthalazin-1-one is sourced from PubChem (CID 166175843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).