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

C25H24N4O2 — CID 135451019

IUPAC4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol
SMILESOc1ccc(-c2ccc(-c3cc(Nc4ccc(CNC5CC5)cc4)n[nH]3)cc2)c(O)c1
InChIInChI=1S/C25H24N4O2/c30-21-11-12-22(24(31)13-21)17-3-5-18(6-4-17)23-14-25(29-28-23)27-20-7-1-16(2-8-20)15-26-19-9-10-19/h1-8,11-14,19,26,30-31H,9-10,15H2,(H2,27,28,29)
InChIKeyGRGYFHNWICGOLR-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.15
Rot. Bonds7

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

4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol (PubChem CID 135451019) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol
PubChem CID135451019
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol
SMILESOc1ccc(-c2ccc(-c3cc(Nc4ccc(CNC5CC5)cc4)n[nH]3)cc2)c(O)c1
InChIInChI=1S/C25H24N4O2/c30-21-11-12-22(24(31)13-21)17-3-5-18(6-4-17)23-14-25(29-28-23)27-20-7-1-16(2-8-20)15-26-19-9-10-19/h1-8,11-14,19,26,30-31H,9-10,15H2,(H2,27,28,29)
InChIKeyGRGYFHNWICGOLR-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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Related Compounds

4-[4-[3-[4-[(propan-2-ylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol
CID 135431661
4''-(5-{6-[(cyclopropylmethyl-amino)-methyl]-pyridin-3-ylamino}-1H-pyrazol-3-yl)-biphenyl-2,4-diol
CID 135440394
4-[4-[3-[4-(pyrrolidin-1-ylmethyl)anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol
CID 136034784
4-[4-[3-[[6-[(butan-2-ylamino)methyl]-3-pyridinyl]amino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol
CID 136034785
4-[4-[3-[[6-(piperidin-1-ylmethyl)-3-pyridinyl]amino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol
CID 136034786
4-[4-[3-[4-[(dimethylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol
CID 136104498
4''-(5-phenylamino-2H-pyrazol-3-yl)-biphenyl-2,4-diol
CID 135461992
4,4'-{3-[(4-Hydroxyphenyl)amino]-1h-Pyrazole-4,5-Diyl}diphenol
CID 135566832
4,4'-(5-{[(4-Hydroxyphenyl)methyl]amino}-1h-Pyrazole-3,4-Diyl)diphenol
CID 135567151
4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-1,2,4-triazol-5-yl]phenyl]benzene-1,3-diol
CID 137243567
4-[4-[5-[3-[(Cyclopropylamino)methyl]anilino]-1,2-dihydropyrazol-3-ylidene]-1-cyclohexa-2,5-dienylidene]-3-hydroxy-1-cyclohexa-2,5-dienone
CID 135440386
4-[3-(cyclopropylmethylamino)-1H-indazol-6-yl]phenol
CID 137639211

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol?
The IUPAC name of 4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol (CID 135451019) is 4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol.
What is the SMILES notation for 4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol?
The canonical SMILES for 4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol is Oc1ccc(-c2ccc(-c3cc(Nc4ccc(CNC5CC5)cc4)n[nH]3)cc2)c(O)c1.
What is the InChIKey of 4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol?
The InChIKey is GRGYFHNWICGOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c30-21-11-12-22(24(31)13-21)17-3-5-18(6-4-17)23-14-25(29-28-23)27-20-7-1-16(2-8-20)15-26-19-9-10-19/h1-8,11-14,19,26,30-31H,9-10,15H2,(H2,27,28,29).
What are the key properties of 4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol?
4-[4-[3-[4-[(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-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol is sourced from PubChem (CID 135451019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).