1-ethyl-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-methyl-7-methylidenecyclohepta-1,3,5-trien-1-yl]urea

C24H22FN5O — CID 143706951

IUPAC1-ethyl-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-methyl-7-methylidenecyclohepta-1,3,5-trien-1-yl]urea
SMILESC=C1C(C)=CC=C(c2cnn3cc(-c4ccc(F)cc4)cnc23)C=C1NC(=O)NCC
InChIInChI=1S/C24H22FN5O/c1-4-26-24(31)29-22-11-18(6-5-15(2)16(22)3)21-13-28-30-14-19(12-27-23(21)30)17-7-9-20(25)10-8-17/h5-14H,3-4H2,1-2H3,(H2,26,29,31)
InChIKeyKIZJLGMCVFVKIP-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.64
Rot. Bonds4

About 1-ethyl-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-methyl-7-methylidenecyclohepta-1,3,5-trien-1-yl]urea

1-ethyl-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-methyl-7-methylidenecyclohepta-1,3,5-trien-1-yl]urea (PubChem CID 143706951) has the molecular formula C24H22FN5O and a molecular weight of 415.47 g/mol. Its IUPAC name is 1-ethyl-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-methyl-7-methylidenecyclohepta-1,3,5-trien-1-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-methyl-7-methylidenecyclohepta-1,3,5-trien-1-yl]urea
PubChem CID143706951
Molecular FormulaC24H22FN5O
Molecular Weight415.47 g/mol
Exact Mass415.18
IUPAC Name1-ethyl-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-methyl-7-methylidenecyclohepta-1,3,5-trien-1-yl]urea
SMILESC=C1C(C)=CC=C(c2cnn3cc(-c4ccc(F)cc4)cnc23)C=C1NC(=O)NCC
InChIInChI=1S/C24H22FN5O/c1-4-26-24(31)29-22-11-18(6-5-15(2)16(22)3)21-13-28-30-14-19(12-27-23(21)30)17-7-9-20(25)10-8-17/h5-14H,3-4H2,1-2H3,(H2,26,29,31)
InChIKeyKIZJLGMCVFVKIP-UHFFFAOYSA-N
XLogP4.64
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-ethyl-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-methyl-7-methylidenecyclohepta-1,3,5-trien-1-yl]urea 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 1-ethyl-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-methyl-7-methylidenecyclohepta-1,3,5-trien-1-yl]urea?
The IUPAC name of 1-ethyl-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-methyl-7-methylidenecyclohepta-1,3,5-trien-1-yl]urea (CID 143706951) is 1-ethyl-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-methyl-7-methylidenecyclohepta-1,3,5-trien-1-yl]urea.
What is the SMILES notation for 1-ethyl-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-methyl-7-methylidenecyclohepta-1,3,5-trien-1-yl]urea?
The canonical SMILES for 1-ethyl-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-methyl-7-methylidenecyclohepta-1,3,5-trien-1-yl]urea is C=C1C(C)=CC=C(c2cnn3cc(-c4ccc(F)cc4)cnc23)C=C1NC(=O)NCC.
What is the InChIKey of 1-ethyl-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-methyl-7-methylidenecyclohepta-1,3,5-trien-1-yl]urea?
The InChIKey is KIZJLGMCVFVKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O/c1-4-26-24(31)29-22-11-18(6-5-15(2)16(22)3)21-13-28-30-14-19(12-27-23(21)30)17-7-9-20(25)10-8-17/h5-14H,3-4H2,1-2H3,(H2,26,29,31).
What are the key properties of 1-ethyl-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-methyl-7-methylidenecyclohepta-1,3,5-trien-1-yl]urea?
1-ethyl-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-methyl-7-methylidenecyclohepta-1,3,5-trien-1-yl]urea has a molecular weight of 415.47 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-methyl-7-methylidenecyclohepta-1,3,5-trien-1-yl]urea is sourced from PubChem (CID 143706951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).