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

C22H22FN7O — CID 134440622

IUPAC2-[6-[[4-ethyl-5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one
SMILESCCc1c(Nc2cc(-n3[nH]c4c(c3=O)CCCC4)ncn2)n[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C22H22FN7O/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/h7-12,29H,2-6H2,1H3,(H2,24,25,26,27,28)
InChIKeyMHPVZTHMUWFKKI-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.67
Rot. Bonds5

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

2-[6-[[4-ethyl-5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one (PubChem CID 134440622) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-[6-[[4-ethyl-5-(4-fluorophenyl)-1H-pyrazol-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)-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one
PubChem CID134440622
Molecular FormulaC22H22FN7O
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC Name2-[6-[[4-ethyl-5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one
SMILESCCc1c(Nc2cc(-n3[nH]c4c(c3=O)CCCC4)ncn2)n[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C22H22FN7O/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/h7-12,29H,2-6H2,1H3,(H2,24,25,26,27,28)
InChIKeyMHPVZTHMUWFKKI-UHFFFAOYSA-N
XLogP3.67
TPSA104.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-ethyl-5-(4-fluorophenyl)-1H-pyrazol-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)-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one (CID 134440622) is 2-[6-[[4-ethyl-5-(4-fluorophenyl)-1H-pyrazol-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)-1H-pyrazol-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)-1H-pyrazol-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)n[nH]c1-c1ccc(F)cc1.
What is the InChIKey of 2-[6-[[4-ethyl-5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one?
The InChIKey is MHPVZTHMUWFKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O/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/h7-12,29H,2-6H2,1H3,(H2,24,25,26,27,28).
What are the key properties of 2-[6-[[4-ethyl-5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one?
2-[6-[[4-ethyl-5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one has a molecular weight of 419.46 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-ethyl-5-(4-fluorophenyl)-1H-pyrazol-3-yl]amino]pyrimidin-4-yl]-4,5,6,7-tetrahydro-1H-indazol-3-one is sourced from PubChem (CID 134440622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).