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

C26H26N4O2 — CID 135483511

IUPAC4-[4-[3-[4-[(cyclopropylmethylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol
SMILESOc1ccc(-c2ccc(-c3cc(Nc4ccc(CNCC5CC5)cc4)n[nH]3)cc2)c(O)c1
InChIInChI=1S/C26H26N4O2/c31-22-11-12-23(25(32)13-22)19-5-7-20(8-6-19)24-14-26(30-29-24)28-21-9-3-18(4-10-21)16-27-15-17-1-2-17/h3-14,17,27,31-32H,1-2,15-16H2,(H2,28,29,30)
InChIKeyPZFFQIHWFIDQCW-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.40
Rot. Bonds8

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

4-[4-[3-[4-[(cyclopropylmethylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol (PubChem CID 135483511) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-[4-[3-[4-[(cyclopropylmethylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[4-[3-[4-[(cyclopropylmethylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol
PubChem CID135483511
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name4-[4-[3-[4-[(cyclopropylmethylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol
SMILESOc1ccc(-c2ccc(-c3cc(Nc4ccc(CNCC5CC5)cc4)n[nH]3)cc2)c(O)c1
InChIInChI=1S/C26H26N4O2/c31-22-11-12-23(25(32)13-22)19-5-7-20(8-6-19)24-14-26(30-29-24)28-21-9-3-18(4-10-21)16-27-15-17-1-2-17/h3-14,17,27,31-32H,1-2,15-16H2,(H2,28,29,30)
InChIKeyPZFFQIHWFIDQCW-UHFFFAOYSA-N
XLogP5.40
TPSA93.20 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
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-[(cyclopropylmethylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol?
The IUPAC name of 4-[4-[3-[4-[(cyclopropylmethylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol (CID 135483511) is 4-[4-[3-[4-[(cyclopropylmethylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol.
What is the SMILES notation for 4-[4-[3-[4-[(cyclopropylmethylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol?
The canonical SMILES for 4-[4-[3-[4-[(cyclopropylmethylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol is Oc1ccc(-c2ccc(-c3cc(Nc4ccc(CNCC5CC5)cc4)n[nH]3)cc2)c(O)c1.
What is the InChIKey of 4-[4-[3-[4-[(cyclopropylmethylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol?
The InChIKey is PZFFQIHWFIDQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c31-22-11-12-23(25(32)13-22)19-5-7-20(8-6-19)24-14-26(30-29-24)28-21-9-3-18(4-10-21)16-27-15-17-1-2-17/h3-14,17,27,31-32H,1-2,15-16H2,(H2,28,29,30).
What are the key properties of 4-[4-[3-[4-[(cyclopropylmethylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol?
4-[4-[3-[4-[(cyclopropylmethylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol has a molecular weight of 426.52 g/mol, XLogP of 5.40, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4-[(cyclopropylmethylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol is sourced from PubChem (CID 135483511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).