(1,3-diphenylpyrazol-4-yl)methyl naphthalene-2-carboxylate

C27H20N2O2 — CID 7697736

IUPAC(1,3-diphenylpyrazol-4-yl)methyl naphthalene-2-carboxylate
SMILESO=C(OCc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C27H20N2O2/c30-27(23-16-15-20-9-7-8-12-22(20)17-23)31-19-24-18-29(25-13-5-2-6-14-25)28-26(24)21-10-3-1-4-11-21/h1-18H,19H2
InChIKeyDVLNIZFQPBZANA-UHFFFAOYSA-N
MW404.47 g/mol
LogP6.05
Rot. Bonds5

About (1,3-diphenylpyrazol-4-yl)methyl naphthalene-2-carboxylate

(1,3-diphenylpyrazol-4-yl)methyl naphthalene-2-carboxylate (PubChem CID 7697736) has the molecular formula C27H20N2O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is (1,3-diphenylpyrazol-4-yl)methyl naphthalene-2-carboxylate.

Molecular Properties

Compound Name(1,3-diphenylpyrazol-4-yl)methyl naphthalene-2-carboxylate
PubChem CID7697736
Molecular FormulaC27H20N2O2
Molecular Weight404.47 g/mol
Exact Mass404.15
IUPAC Name(1,3-diphenylpyrazol-4-yl)methyl naphthalene-2-carboxylate
SMILESO=C(OCc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C27H20N2O2/c30-27(23-16-15-20-9-7-8-12-22(20)17-23)31-19-24-18-29(25-13-5-2-6-14-25)28-26(24)21-10-3-1-4-11-21/h1-18H,19H2
InChIKeyDVLNIZFQPBZANA-UHFFFAOYSA-N
XLogP6.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1,3-diphenylpyrazol-4-yl)methyl 4-tert-butylbenzoate
CID 2119337
(1,3-diphenylpyrazol-4-yl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55392353
(1,3-diphenylpyrazol-4-yl)methyl 3-(dimethylsulfamoyl)benzoate
CID 2093367
2-(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)acetic acid
CID 20542687
[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl 4-ethoxybenzoate
CID 2505023
(1,3-diphenylpyrazol-4-yl)methyl 2-methoxyacetate
CID 7700000
[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl 2-fluorobenzoate
CID 4661548
[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 4-(dimethylsulfamoyl)benzoate
CID 2093777
(1,3-diphenylpyrazol-4-yl)methyl 2-(methanesulfonamido)benzoate
CID 27270686
(1,3-diphenylpyrazol-4-yl)methyl (2E,4E)-hexa-2,4-dienoate
CID 7700088
(1,3-diphenylpyrazol-4-yl)methyl 3-(4-methylphenoxy)propanoate
CID 7703542
(1,3-diphenylpyrazol-4-yl)methyl 1,4-dioxane-2-carboxylate
CID 71896521

Frequently Asked Questions

What is the IUPAC name of (1,3-diphenylpyrazol-4-yl)methyl naphthalene-2-carboxylate?
The IUPAC name of (1,3-diphenylpyrazol-4-yl)methyl naphthalene-2-carboxylate (CID 7697736) is (1,3-diphenylpyrazol-4-yl)methyl naphthalene-2-carboxylate.
What is the SMILES notation for (1,3-diphenylpyrazol-4-yl)methyl naphthalene-2-carboxylate?
The canonical SMILES for (1,3-diphenylpyrazol-4-yl)methyl naphthalene-2-carboxylate is O=C(OCc1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc2ccccc2c1.
What is the InChIKey of (1,3-diphenylpyrazol-4-yl)methyl naphthalene-2-carboxylate?
The InChIKey is DVLNIZFQPBZANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O2/c30-27(23-16-15-20-9-7-8-12-22(20)17-23)31-19-24-18-29(25-13-5-2-6-14-25)28-26(24)21-10-3-1-4-11-21/h1-18H,19H2.
What are the key properties of (1,3-diphenylpyrazol-4-yl)methyl naphthalene-2-carboxylate?
(1,3-diphenylpyrazol-4-yl)methyl naphthalene-2-carboxylate has a molecular weight of 404.47 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diphenylpyrazol-4-yl)methyl naphthalene-2-carboxylate is sourced from PubChem (CID 7697736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).