naphthalen-2-yl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

C23H19ClN2O2 — CID 2573233

IUPACnaphthalen-2-yl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCc1ccc(Cn2nc(C)c(C(=O)Oc3ccc4ccccc4c3)c2Cl)cc1
InChIInChI=1S/C23H19ClN2O2/c1-15-7-9-17(10-8-15)14-26-22(24)21(16(2)25-26)23(27)28-20-12-11-18-5-3-4-6-19(18)13-20/h3-13H,14H2,1-2H3
InChIKeyMBHRDCQQGUNXMW-UHFFFAOYSA-N
MW390.87 g/mol
LogP5.57
Rot. Bonds4

About naphthalen-2-yl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

naphthalen-2-yl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (PubChem CID 2573233) has the molecular formula C23H19ClN2O2 and a molecular weight of 390.87 g/mol. Its IUPAC name is naphthalen-2-yl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namenaphthalen-2-yl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
PubChem CID2573233
Molecular FormulaC23H19ClN2O2
Molecular Weight390.87 g/mol
Exact Mass390.11
IUPAC Namenaphthalen-2-yl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCc1ccc(Cn2nc(C)c(C(=O)Oc3ccc4ccccc4c3)c2Cl)cc1
InChIInChI=1S/C23H19ClN2O2/c1-15-7-9-17(10-8-15)14-26-22(24)21(16(2)25-26)23(27)28-20-12-11-18-5-3-4-6-19(18)13-20/h3-13H,14H2,1-2H3
InChIKeyMBHRDCQQGUNXMW-UHFFFAOYSA-N
XLogP5.57
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.87
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-fluorophenyl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355685
(4-methoxy-2-nitrophenyl) 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 55340547
[2-(methylcarbamoylamino)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690871
[2-(2-acetylhydrazinyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690840
[2-[di(propan-2-yl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355660
[2-(4-ethylphenyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355652
(2-nitrophenyl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690844
[2-oxo-2-(propan-2-ylamino)ethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355653
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 8987952
[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 4857925
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 46805264
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 55328367

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of naphthalen-2-yl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (CID 2573233) is naphthalen-2-yl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for naphthalen-2-yl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for naphthalen-2-yl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is Cc1ccc(Cn2nc(C)c(C(=O)Oc3ccc4ccccc4c3)c2Cl)cc1.
What is the InChIKey of naphthalen-2-yl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is MBHRDCQQGUNXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O2/c1-15-7-9-17(10-8-15)14-26-22(24)21(16(2)25-26)23(27)28-20-12-11-18-5-3-4-6-19(18)13-20/h3-13H,14H2,1-2H3.
What are the key properties of naphthalen-2-yl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
naphthalen-2-yl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 390.87 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 2573233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).