4-[1-(4-hydroxyphenyl)-4-methyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-3-yl]phenol;dihydrochloride

C29H33Cl2N3O3 — CID 135541421

IUPAC4-[1-(4-hydroxyphenyl)-4-methyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-3-yl]phenol;dihydrochloride
SMILESCc1c(-c2ccc(O)cc2)nn(-c2ccc(O)cc2)c1-c1ccc(OCCN2CCCCC2)cc1.Cl.Cl
InChIInChI=1S/C29H31N3O3.2ClH/c1-21-28(22-5-11-25(33)12-6-22)30-32(24-9-13-26(34)14-10-24)29(21)23-7-15-27(16-8-23)35-20-19-31-17-3-2-4-18-31;;/h5-16,33-34H,2-4,17-20H2,1H3;2*1H
InChIKeyFWDNPWVVRVSJQH-UHFFFAOYSA-N
MW542.51 g/mol
LogP6.63
Rot. Bonds7

About 4-[1-(4-hydroxyphenyl)-4-methyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-3-yl]phenol;dihydrochloride

4-[1-(4-hydroxyphenyl)-4-methyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-3-yl]phenol;dihydrochloride (PubChem CID 135541421) has the molecular formula C29H33Cl2N3O3 and a molecular weight of 542.51 g/mol. Its IUPAC name is 4-[1-(4-hydroxyphenyl)-4-methyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-3-yl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-[1-(4-hydroxyphenyl)-4-methyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-3-yl]phenol;dihydrochloride
PubChem CID135541421
Molecular FormulaC29H33Cl2N3O3
Molecular Weight542.51 g/mol
Exact Mass541.19
IUPAC Name4-[1-(4-hydroxyphenyl)-4-methyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-3-yl]phenol;dihydrochloride
SMILESCc1c(-c2ccc(O)cc2)nn(-c2ccc(O)cc2)c1-c1ccc(OCCN2CCCCC2)cc1.Cl.Cl
InChIInChI=1S/C29H31N3O3.2ClH/c1-21-28(22-5-11-25(33)12-6-22)30-32(24-9-13-26(34)14-10-24)29(21)23-7-15-27(16-8-23)35-20-19-31-17-3-2-4-18-31;;/h5-16,33-34H,2-4,17-20H2,1H3;2*1H
InChIKeyFWDNPWVVRVSJQH-UHFFFAOYSA-N
XLogP6.63
TPSA70.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.51
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-hydroxyphenyl)-4-methyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-3-yl]phenol;dihydrochloride?
The IUPAC name of 4-[1-(4-hydroxyphenyl)-4-methyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-3-yl]phenol;dihydrochloride (CID 135541421) is 4-[1-(4-hydroxyphenyl)-4-methyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-3-yl]phenol;dihydrochloride.
What is the SMILES notation for 4-[1-(4-hydroxyphenyl)-4-methyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-3-yl]phenol;dihydrochloride?
The canonical SMILES for 4-[1-(4-hydroxyphenyl)-4-methyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-3-yl]phenol;dihydrochloride is Cc1c(-c2ccc(O)cc2)nn(-c2ccc(O)cc2)c1-c1ccc(OCCN2CCCCC2)cc1.Cl.Cl.
What is the InChIKey of 4-[1-(4-hydroxyphenyl)-4-methyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-3-yl]phenol;dihydrochloride?
The InChIKey is FWDNPWVVRVSJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3.2ClH/c1-21-28(22-5-11-25(33)12-6-22)30-32(24-9-13-26(34)14-10-24)29(21)23-7-15-27(16-8-23)35-20-19-31-17-3-2-4-18-31;;/h5-16,33-34H,2-4,17-20H2,1H3;2*1H.
What are the key properties of 4-[1-(4-hydroxyphenyl)-4-methyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-3-yl]phenol;dihydrochloride?
4-[1-(4-hydroxyphenyl)-4-methyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-3-yl]phenol;dihydrochloride has a molecular weight of 542.51 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-hydroxyphenyl)-4-methyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazol-3-yl]phenol;dihydrochloride is sourced from PubChem (CID 135541421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).