4-chloro-6-[4-[5-(3-methoxyphenyl)-5-methylcyclohepta-1,3,6-trien-1-yl]-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol

C25H23ClN2O3 — CID 142259986

IUPAC4-chloro-6-[4-[5-(3-methoxyphenyl)-5-methylcyclohepta-1,3,6-trien-1-yl]-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
SMILESCOc1cccc(C2(C)C=CC=C(c3c(-c4cc(Cl)c(O)cc4O)n[nH]c3C)C=C2)c1
InChIInChI=1S/C25H23ClN2O3/c1-15-23(24(28-27-15)19-13-20(26)22(30)14-21(19)29)16-6-5-10-25(2,11-9-16)17-7-4-8-18(12-17)31-3/h4-14,29-30H,1-3H3,(H,27,28)
InChIKeyNGAAZNVYNOYCSV-UHFFFAOYSA-N
MW434.92 g/mol
LogP5.93
Rot. Bonds4

About 4-chloro-6-[4-[5-(3-methoxyphenyl)-5-methylcyclohepta-1,3,6-trien-1-yl]-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol

4-chloro-6-[4-[5-(3-methoxyphenyl)-5-methylcyclohepta-1,3,6-trien-1-yl]-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol (PubChem CID 142259986) has the molecular formula C25H23ClN2O3 and a molecular weight of 434.92 g/mol. Its IUPAC name is 4-chloro-6-[4-[5-(3-methoxyphenyl)-5-methylcyclohepta-1,3,6-trien-1-yl]-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-chloro-6-[4-[5-(3-methoxyphenyl)-5-methylcyclohepta-1,3,6-trien-1-yl]-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
PubChem CID142259986
Molecular FormulaC25H23ClN2O3
Molecular Weight434.92 g/mol
Exact Mass434.14
IUPAC Name4-chloro-6-[4-[5-(3-methoxyphenyl)-5-methylcyclohepta-1,3,6-trien-1-yl]-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
SMILESCOc1cccc(C2(C)C=CC=C(c3c(-c4cc(Cl)c(O)cc4O)n[nH]c3C)C=C2)c1
InChIInChI=1S/C25H23ClN2O3/c1-15-23(24(28-27-15)19-13-20(26)22(30)14-21(19)29)16-6-5-10-25(2,11-9-16)17-7-4-8-18(12-17)31-3/h4-14,29-30H,1-3H3,(H,27,28)
InChIKeyNGAAZNVYNOYCSV-UHFFFAOYSA-N
XLogP5.93
TPSA78.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.92
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-6-(5-methyl-4-phenyl-1H-pyrazol-3-yl)benzene-1,3-diol;methoxymethane
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5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]phenol
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1-(3-methoxyphenyl)adamantane
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[4-[5-(3-methoxyphenyl)-5-methylcyclohepta-1,3,6-trien-1-yl]-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol?
The IUPAC name of 4-chloro-6-[4-[5-(3-methoxyphenyl)-5-methylcyclohepta-1,3,6-trien-1-yl]-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol (CID 142259986) is 4-chloro-6-[4-[5-(3-methoxyphenyl)-5-methylcyclohepta-1,3,6-trien-1-yl]-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol.
What is the SMILES notation for 4-chloro-6-[4-[5-(3-methoxyphenyl)-5-methylcyclohepta-1,3,6-trien-1-yl]-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol?
The canonical SMILES for 4-chloro-6-[4-[5-(3-methoxyphenyl)-5-methylcyclohepta-1,3,6-trien-1-yl]-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol is COc1cccc(C2(C)C=CC=C(c3c(-c4cc(Cl)c(O)cc4O)n[nH]c3C)C=C2)c1.
What is the InChIKey of 4-chloro-6-[4-[5-(3-methoxyphenyl)-5-methylcyclohepta-1,3,6-trien-1-yl]-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol?
The InChIKey is NGAAZNVYNOYCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O3/c1-15-23(24(28-27-15)19-13-20(26)22(30)14-21(19)29)16-6-5-10-25(2,11-9-16)17-7-4-8-18(12-17)31-3/h4-14,29-30H,1-3H3,(H,27,28).
What are the key properties of 4-chloro-6-[4-[5-(3-methoxyphenyl)-5-methylcyclohepta-1,3,6-trien-1-yl]-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol?
4-chloro-6-[4-[5-(3-methoxyphenyl)-5-methylcyclohepta-1,3,6-trien-1-yl]-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol has a molecular weight of 434.92 g/mol, XLogP of 5.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[4-[5-(3-methoxyphenyl)-5-methylcyclohepta-1,3,6-trien-1-yl]-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol is sourced from PubChem (CID 142259986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).