2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)-4-methylpyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol

C23H27ClN2O4 — CID 135136746

IUPAC2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)-4-methylpyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol
SMILESCOc1cccc(-c2c(C)c(COC(C)(C)C(O)O)nn2Cc2ccccc2Cl)c1
InChIInChI=1S/C23H27ClN2O4/c1-15-20(14-30-23(2,3)22(27)28)25-26(13-17-8-5-6-11-19(17)24)21(15)16-9-7-10-18(12-16)29-4/h5-12,22,27-28H,13-14H2,1-4H3
InChIKeyQXVQHVWIAJHTCR-UHFFFAOYSA-N
MW430.93 g/mol
LogP4.17
Rot. Bonds8

About 2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)-4-methylpyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol

2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)-4-methylpyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol (PubChem CID 135136746) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is 2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)-4-methylpyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol.

Molecular Properties

Compound Name2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)-4-methylpyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol
PubChem CID135136746
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Name2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)-4-methylpyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol
SMILESCOc1cccc(-c2c(C)c(COC(C)(C)C(O)O)nn2Cc2ccccc2Cl)c1
InChIInChI=1S/C23H27ClN2O4/c1-15-20(14-30-23(2,3)22(27)28)25-26(13-17-8-5-6-11-19(17)24)21(15)16-9-7-10-18(12-16)29-4/h5-12,22,27-28H,13-14H2,1-4H3
InChIKeyQXVQHVWIAJHTCR-UHFFFAOYSA-N
XLogP4.17
TPSA76.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,5-bis(3-methoxyphenyl)-4-methyl-1-[(2-methylphenyl)methyl]pyrazole
CID 19586247
2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]-2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propanamide
CID 159013486
[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methyl-triphenylphosphanium
CID 134587065
2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]butanoic acid
CID 134587099
2-[[1-[(3-methoxyphenyl)methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol
CID 135136940
(E)-4-[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]-2,2-dimethylbut-3-enoic acid
CID 134587020
ethyl 2-[4-chloro-3,5-bis(3-methoxyphenyl)pyrazol-1-yl]acetate
CID 19587044
2-[(2-chlorophenyl)methyl]-6-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 110171172
N-[(2-chlorophenyl)methyl]-4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885281
N-[(2-chlorophenyl)methyl]-3-methoxyaniline
CID 23795463
1-(2-chlorophenyl)-2-(3-methoxyphenyl)propan-2-ol
CID 54919291
[1-[(2-chlorophenyl)methyl]-5-(4-methylphenyl)triazol-4-yl]methanol
CID 94943250

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)-4-methylpyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol?
The IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)-4-methylpyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol (CID 135136746) is 2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)-4-methylpyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol.
What is the SMILES notation for 2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)-4-methylpyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol?
The canonical SMILES for 2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)-4-methylpyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol is COc1cccc(-c2c(C)c(COC(C)(C)C(O)O)nn2Cc2ccccc2Cl)c1.
What is the InChIKey of 2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)-4-methylpyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol?
The InChIKey is QXVQHVWIAJHTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c1-15-20(14-30-23(2,3)22(27)28)25-26(13-17-8-5-6-11-19(17)24)21(15)16-9-7-10-18(12-16)29-4/h5-12,22,27-28H,13-14H2,1-4H3.
What are the key properties of 2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)-4-methylpyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol?
2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)-4-methylpyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol has a molecular weight of 430.93 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)-4-methylpyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol is sourced from PubChem (CID 135136746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).