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

C25H23ClN4O2 — CID 135424514

IUPAC5-chloro-4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol
SMILESOc1cc(O)c(-c2ccc(-c3cc(Nc4ccc(CNC5CC5)cc4)n[nH]3)cc2)c(Cl)c1
InChIInChI=1S/C25H23ClN4O2/c26-21-11-20(31)12-23(32)25(21)17-5-3-16(4-6-17)22-13-24(30-29-22)28-19-7-1-15(2-8-19)14-27-18-9-10-18/h1-8,11-13,18,27,31-32H,9-10,14H2,(H2,28,29,30)
InChIKeyYOFZEETYGGYJNN-UHFFFAOYSA-N
MW446.94 g/mol
LogP5.80
Rot. Bonds7

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

5-chloro-4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol (PubChem CID 135424514) has the molecular formula C25H23ClN4O2 and a molecular weight of 446.94 g/mol. Its IUPAC name is 5-chloro-4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-chloro-4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol
PubChem CID135424514
Molecular FormulaC25H23ClN4O2
Molecular Weight446.94 g/mol
Exact Mass446.15
IUPAC Name5-chloro-4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol
SMILESOc1cc(O)c(-c2ccc(-c3cc(Nc4ccc(CNC5CC5)cc4)n[nH]3)cc2)c(Cl)c1
InChIInChI=1S/C25H23ClN4O2/c26-21-11-20(31)12-23(32)25(21)17-5-3-16(4-6-17)22-13-24(30-29-22)28-19-7-1-15(2-8-19)14-27-18-9-10-18/h1-8,11-13,18,27,31-32H,9-10,14H2,(H2,28,29,30)
InChIKeyYOFZEETYGGYJNN-UHFFFAOYSA-N
XLogP5.80
TPSA93.20 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.94
LogP ≤ 55.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol?
The IUPAC name of 5-chloro-4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol (CID 135424514) is 5-chloro-4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol.
What is the SMILES notation for 5-chloro-4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol?
The canonical SMILES for 5-chloro-4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol is Oc1cc(O)c(-c2ccc(-c3cc(Nc4ccc(CNC5CC5)cc4)n[nH]3)cc2)c(Cl)c1.
What is the InChIKey of 5-chloro-4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol?
The InChIKey is YOFZEETYGGYJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2/c26-21-11-20(31)12-23(32)25(21)17-5-3-16(4-6-17)22-13-24(30-29-22)28-19-7-1-15(2-8-19)14-27-18-9-10-18/h1-8,11-13,18,27,31-32H,9-10,14H2,(H2,28,29,30).
What are the key properties of 5-chloro-4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol?
5-chloro-4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol has a molecular weight of 446.94 g/mol, XLogP of 5.80, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol is sourced from PubChem (CID 135424514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).