N-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane

C25H34FN5 — CID 142302972

IUPACN-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane
SMILESC=Cc1[nH]nc(-c2cnn(C)c2)c1/C=C(\C)c1c(F)ccc(CNCC)c1C.CCC
InChIInChI=1S/C22H26FN5.C3H8/c1-6-20-18(22(27-26-20)17-12-25-28(5)13-17)10-14(3)21-15(4)16(11-24-7-2)8-9-19(21)23;1-3-2/h6,8-10,12-13,24H,1,7,11H2,2-5H3,(H,26,27);3H2,1-2H3/b14-10+;
InChIKeyVNEYSHCGMSRGHY-KMZJGFRYSA-N
MW423.58 g/mol
LogP5.99
Rot. Bonds7

About N-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane

N-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane (PubChem CID 142302972) has the molecular formula C25H34FN5 and a molecular weight of 423.58 g/mol. Its IUPAC name is N-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane.

Molecular Properties

Compound NameN-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane
PubChem CID142302972
Molecular FormulaC25H34FN5
Molecular Weight423.58 g/mol
Exact Mass423.28
IUPAC NameN-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane
SMILESC=Cc1[nH]nc(-c2cnn(C)c2)c1/C=C(\C)c1c(F)ccc(CNCC)c1C.CCC
InChIInChI=1S/C22H26FN5.C3H8/c1-6-20-18(22(27-26-20)17-12-25-28(5)13-17)10-14(3)21-15(4)16(11-24-7-2)8-9-19(21)23;1-3-2/h6,8-10,12-13,24H,1,7,11H2,2-5H3,(H,26,27);3H2,1-2H3/b14-10+;
InChIKeyVNEYSHCGMSRGHY-KMZJGFRYSA-N
XLogP5.99
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane 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 N-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane?
The IUPAC name of N-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane (CID 142302972) is N-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane.
What is the SMILES notation for N-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane?
The canonical SMILES for N-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane is C=Cc1[nH]nc(-c2cnn(C)c2)c1/C=C(\C)c1c(F)ccc(CNCC)c1C.CCC.
What is the InChIKey of N-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane?
The InChIKey is VNEYSHCGMSRGHY-KMZJGFRYSA-N. The full InChI is InChI=1S/C22H26FN5.C3H8/c1-6-20-18(22(27-26-20)17-12-25-28(5)13-17)10-14(3)21-15(4)16(11-24-7-2)8-9-19(21)23;1-3-2/h6,8-10,12-13,24H,1,7,11H2,2-5H3,(H,26,27);3H2,1-2H3/b14-10+;.
What are the key properties of N-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane?
N-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane has a molecular weight of 423.58 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(E)-1-[5-ethenyl-3-(1-methylpyrazol-4-yl)-1H-pyrazol-4-yl]prop-1-en-2-yl]-4-fluoro-2-methylphenyl]methyl]ethanamine;propane is sourced from PubChem (CID 142302972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).