4-[5-(4-hydroxyphenyl)-3-(pyridin-4-ylmethylamino)-1H-pyrazol-4-yl]phenol

C21H18N4O2 — CID 137224975

IUPAC4-[5-(4-hydroxyphenyl)-3-(pyridin-4-ylmethylamino)-1H-pyrazol-4-yl]phenol
SMILESOc1ccc(-c2[nH]nc(NCc3ccncc3)c2-c2ccc(O)cc2)cc1
InChIInChI=1S/C21H18N4O2/c26-17-5-1-15(2-6-17)19-20(16-3-7-18(27)8-4-16)24-25-21(19)23-13-14-9-11-22-12-10-14/h1-12,26-27H,13H2,(H2,23,24,25)
InChIKeyBPOHTSISMFWFTM-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.16
Rot. Bonds5

About 4-[5-(4-hydroxyphenyl)-3-(pyridin-4-ylmethylamino)-1H-pyrazol-4-yl]phenol

4-[5-(4-hydroxyphenyl)-3-(pyridin-4-ylmethylamino)-1H-pyrazol-4-yl]phenol (PubChem CID 137224975) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 4-[5-(4-hydroxyphenyl)-3-(pyridin-4-ylmethylamino)-1H-pyrazol-4-yl]phenol.

Molecular Properties

Compound Name4-[5-(4-hydroxyphenyl)-3-(pyridin-4-ylmethylamino)-1H-pyrazol-4-yl]phenol
PubChem CID137224975
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name4-[5-(4-hydroxyphenyl)-3-(pyridin-4-ylmethylamino)-1H-pyrazol-4-yl]phenol
SMILESOc1ccc(-c2[nH]nc(NCc3ccncc3)c2-c2ccc(O)cc2)cc1
InChIInChI=1S/C21H18N4O2/c26-17-5-1-15(2-6-17)19-20(16-3-7-18(27)8-4-16)24-25-21(19)23-13-14-9-11-22-12-10-14/h1-12,26-27H,13H2,(H2,23,24,25)
InChIKeyBPOHTSISMFWFTM-UHFFFAOYSA-N
XLogP4.16
TPSA94.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

CID 122531786
CID 122531786
CID 135440394
CID 135440394
CID 136034785
CID 136034785
CID 136034786
CID 136034786
CID 122531747
CID 122531747
CID 122531784
CID 122531784
CID 135848026
CID 135848026
CID 164611345
CID 164611345
CID 164619498
CID 164619498
CID 164619573
CID 164619573
CID 164625371
CID 164625371
CID 164627319
CID 164627319

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-hydroxyphenyl)-3-(pyridin-4-ylmethylamino)-1H-pyrazol-4-yl]phenol?
The IUPAC name of 4-[5-(4-hydroxyphenyl)-3-(pyridin-4-ylmethylamino)-1H-pyrazol-4-yl]phenol (CID 137224975) is 4-[5-(4-hydroxyphenyl)-3-(pyridin-4-ylmethylamino)-1H-pyrazol-4-yl]phenol.
What is the SMILES notation for 4-[5-(4-hydroxyphenyl)-3-(pyridin-4-ylmethylamino)-1H-pyrazol-4-yl]phenol?
The canonical SMILES for 4-[5-(4-hydroxyphenyl)-3-(pyridin-4-ylmethylamino)-1H-pyrazol-4-yl]phenol is Oc1ccc(-c2[nH]nc(NCc3ccncc3)c2-c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[5-(4-hydroxyphenyl)-3-(pyridin-4-ylmethylamino)-1H-pyrazol-4-yl]phenol?
The InChIKey is BPOHTSISMFWFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2/c26-17-5-1-15(2-6-17)19-20(16-3-7-18(27)8-4-16)24-25-21(19)23-13-14-9-11-22-12-10-14/h1-12,26-27H,13H2,(H2,23,24,25).
What are the key properties of 4-[5-(4-hydroxyphenyl)-3-(pyridin-4-ylmethylamino)-1H-pyrazol-4-yl]phenol?
4-[5-(4-hydroxyphenyl)-3-(pyridin-4-ylmethylamino)-1H-pyrazol-4-yl]phenol has a molecular weight of 358.40 g/mol, XLogP of 4.16, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-hydroxyphenyl)-3-(pyridin-4-ylmethylamino)-1H-pyrazol-4-yl]phenol is sourced from PubChem (CID 137224975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).