4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol

C25H24N4O2 — CID 135440386

IUPAC4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol
SMILESOc1ccc(-c2ccc(-c3cc(Nc4cccc(CNC5CC5)c4)n[nH]3)cc2)c(O)c1
InChIInChI=1S/C25H24N4O2/c30-21-10-11-22(24(31)13-21)17-4-6-18(7-5-17)23-14-25(29-28-23)27-20-3-1-2-16(12-20)15-26-19-8-9-19/h1-7,10-14,19,26,30-31H,8-9,15H2,(H2,27,28,29)
InChIKeyJMEXWOPTERDPHI-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.15
Rot. Bonds7

About 4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol

4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol (PubChem CID 135440386) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol
PubChem CID135440386
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol
SMILESOc1ccc(-c2ccc(-c3cc(Nc4cccc(CNC5CC5)c4)n[nH]3)cc2)c(O)c1
InChIInChI=1S/C25H24N4O2/c30-21-10-11-22(24(31)13-21)17-4-6-18(7-5-17)23-14-25(29-28-23)27-20-3-1-2-16(12-20)15-26-19-8-9-19/h1-7,10-14,19,26,30-31H,8-9,15H2,(H2,27,28,29)
InChIKeyJMEXWOPTERDPHI-UHFFFAOYSA-N
XLogP5.15
TPSA93.20 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol?
The IUPAC name of 4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol (CID 135440386) is 4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol.
What is the SMILES notation for 4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol?
The canonical SMILES for 4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol is Oc1ccc(-c2ccc(-c3cc(Nc4cccc(CNC5CC5)c4)n[nH]3)cc2)c(O)c1.
What is the InChIKey of 4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol?
The InChIKey is JMEXWOPTERDPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c30-21-10-11-22(24(31)13-21)17-4-6-18(7-5-17)23-14-25(29-28-23)27-20-3-1-2-16(12-20)15-26-19-8-9-19/h1-7,10-14,19,26,30-31H,8-9,15H2,(H2,27,28,29).
What are the key properties of 4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol?
4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol has a molecular weight of 412.49 g/mol, XLogP of 5.15, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol is sourced from PubChem (CID 135440386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).