2-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one

C22H26FN7O — CID 163200950

IUPAC2-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one
SMILESCCC1C(Nc2cc(-n3[nH]c4c(c3=O)CCCC4)ncn2)NNC1c1ccc(F)cc1
InChIInChI=1S/C22H26FN7O/c1-2-15-20(13-7-9-14(23)10-8-13)27-28-21(15)26-18-11-19(25-12-24-18)30-22(31)16-5-3-4-6-17(16)29-30/h7-12,15,20-21,27-29H,2-6H2,1H3,(H,24,25,26)
InChIKeyGXAIJMREWITCAA-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.59
Rot. Bonds5

About 2-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one

2-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one (PubChem CID 163200950) has the molecular formula C22H26FN7O and a molecular weight of 423.50 g/mol. Its IUPAC name is 2-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one.

Molecular Properties

Compound Name2-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one
PubChem CID163200950
Molecular FormulaC22H26FN7O
Molecular Weight423.50 g/mol
Exact Mass423.22
IUPAC Name2-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one
SMILESCCC1C(Nc2cc(-n3[nH]c4c(c3=O)CCCC4)ncn2)NNC1c1ccc(F)cc1
InChIInChI=1S/C22H26FN7O/c1-2-15-20(13-7-9-14(23)10-8-13)27-28-21(15)26-18-11-19(25-12-24-18)30-22(31)16-5-3-4-6-17(16)29-30/h7-12,15,20-21,27-29H,2-6H2,1H3,(H,24,25,26)
InChIKeyGXAIJMREWITCAA-UHFFFAOYSA-N
XLogP2.59
TPSA99.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-[[4-ethyl-5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one
CID 134440622
tert-butyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
CID 163200951
2-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]methyl]pyrimidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one
CID 160630522
6-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[5-(4-fluorophenyl)-4-methylpyrazolidin-3-yl]pyrimidin-4-amine
CID 163200961
2-pyridin-2-yl-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
CID 66022503
2-[9-amino-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-10H-pyrazolo[5,4-f][1,5]diazonin-7-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one
CID 137305537
2-(4,6-dimethylpyrimidin-2-yl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-one
CID 66021668
[4-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)phenyl]azanium
CID 137013025
4-N-cyclohexyl-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine
CID 112856201
6-[2-[[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]pyrrolidin-1-yl]-N-methylpyrimidin-4-amine
CID 119127257
N-cyclopropyl-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112854724
2-(4-bromo-2-methylphenyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-one
CID 104508621

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one?
The IUPAC name of 2-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one (CID 163200950) is 2-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one.
What is the SMILES notation for 2-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one?
The canonical SMILES for 2-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one is CCC1C(Nc2cc(-n3[nH]c4c(c3=O)CCCC4)ncn2)NNC1c1ccc(F)cc1.
What is the InChIKey of 2-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one?
The InChIKey is GXAIJMREWITCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O/c1-2-15-20(13-7-9-14(23)10-8-13)27-28-21(15)26-18-11-19(25-12-24-18)30-22(31)16-5-3-4-6-17(16)29-30/h7-12,15,20-21,27-29H,2-6H2,1H3,(H,24,25,26).
What are the key properties of 2-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one?
2-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one has a molecular weight of 423.50 g/mol, XLogP of 2.59, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-ethyl-5-(4-fluorophenyl)pyrazolidin-3-yl]amino]pyrimidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one is sourced from PubChem (CID 163200950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).