4-[4-[3-[4-[(propan-2-ylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol

C25H26N4O2 — CID 135431661

IUPAC4-[4-[3-[4-[(propan-2-ylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol
SMILESCC(C)NCc1ccc(Nc2cc(-c3ccc(-c4ccc(O)cc4O)cc3)[nH]n2)cc1
InChIInChI=1S/C25H26N4O2/c1-16(2)26-15-17-3-9-20(10-4-17)27-25-14-23(28-29-25)19-7-5-18(6-8-19)22-12-11-21(30)13-24(22)31/h3-14,16,26,30-31H,15H2,1-2H3,(H2,27,28,29)
InChIKeyMYHOUKHXSVKHBA-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.40
Rot. Bonds7

About 4-[4-[3-[4-[(propan-2-ylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol

4-[4-[3-[4-[(propan-2-ylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol (PubChem CID 135431661) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 4-[4-[3-[4-[(propan-2-ylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[4-[3-[4-[(propan-2-ylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol
PubChem CID135431661
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name4-[4-[3-[4-[(propan-2-ylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol
SMILESCC(C)NCc1ccc(Nc2cc(-c3ccc(-c4ccc(O)cc4O)cc3)[nH]n2)cc1
InChIInChI=1S/C25H26N4O2/c1-16(2)26-15-17-3-9-20(10-4-17)27-25-14-23(28-29-25)19-7-5-18(6-8-19)22-12-11-21(30)13-24(22)31/h3-14,16,26,30-31H,15H2,1-2H3,(H2,27,28,29)
InChIKeyMYHOUKHXSVKHBA-UHFFFAOYSA-N
XLogP5.40
TPSA93.20 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-[(propan-2-ylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol?
The IUPAC name of 4-[4-[3-[4-[(propan-2-ylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol (CID 135431661) is 4-[4-[3-[4-[(propan-2-ylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol.
What is the SMILES notation for 4-[4-[3-[4-[(propan-2-ylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol?
The canonical SMILES for 4-[4-[3-[4-[(propan-2-ylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol is CC(C)NCc1ccc(Nc2cc(-c3ccc(-c4ccc(O)cc4O)cc3)[nH]n2)cc1.
What is the InChIKey of 4-[4-[3-[4-[(propan-2-ylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol?
The InChIKey is MYHOUKHXSVKHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-16(2)26-15-17-3-9-20(10-4-17)27-25-14-23(28-29-25)19-7-5-18(6-8-19)22-12-11-21(30)13-24(22)31/h3-14,16,26,30-31H,15H2,1-2H3,(H2,27,28,29).
What are the key properties of 4-[4-[3-[4-[(propan-2-ylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol?
4-[4-[3-[4-[(propan-2-ylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol has a molecular weight of 414.51 g/mol, XLogP of 5.40, 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-[(propan-2-ylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol is sourced from PubChem (CID 135431661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).