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

C25H26Cl2N4O2 — CID 137239056

IUPAC4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol;dihydrochloride
SMILESCl.Cl.Oc1ccc(-c2ccc(-c3cc(Nc4cccc(CNC5CC5)c4)n[nH]3)cc2)c(O)c1
InChIInChI=1S/C25H24N4O2.2ClH/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);2*1H
InChIKeyADBZRFPXZGNACA-UHFFFAOYSA-N
MW485.42 g/mol
LogP5.99
Rot. Bonds7

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

4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol;dihydrochloride (PubChem CID 137239056) has the molecular formula C25H26Cl2N4O2 and a molecular weight of 485.42 g/mol. Its IUPAC name is 4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol;dihydrochloride.

Molecular Properties

Compound Name4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol;dihydrochloride
PubChem CID137239056
Molecular FormulaC25H26Cl2N4O2
Molecular Weight485.42 g/mol
Exact Mass484.14
IUPAC Name4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol;dihydrochloride
SMILESCl.Cl.Oc1ccc(-c2ccc(-c3cc(Nc4cccc(CNC5CC5)c4)n[nH]3)cc2)c(O)c1
InChIInChI=1S/C25H24N4O2.2ClH/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);2*1H
InChIKeyADBZRFPXZGNACA-UHFFFAOYSA-N
XLogP5.99
TPSA93.20 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.42
LogP ≤ 55.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol;dihydrochloride with MolForge

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Related Compounds

4'-[5-[[3-[(Cyclopropylamino)methyl]phenyl]amino]-1h-Pyrazol-3-Yl]-[1,1'-Biphenyl]-2,4-Diol
CID 135451019
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-[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
1-cyclopropyl-3-[6-(4-hydroxyphenyl)-1H-indazol-3-yl]urea
CID 137661314
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

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;dihydrochloride?
The IUPAC name of 4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol;dihydrochloride (CID 137239056) is 4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol;dihydrochloride.
What is the SMILES notation for 4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol;dihydrochloride?
The canonical SMILES for 4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol;dihydrochloride is Cl.Cl.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;dihydrochloride?
The InChIKey is ADBZRFPXZGNACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2.2ClH/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);2*1H.
What are the key properties of 4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol;dihydrochloride?
4-[4-[3-[3-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol;dihydrochloride has a molecular weight of 485.42 g/mol, XLogP of 5.99, 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;dihydrochloride is sourced from PubChem (CID 137239056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).