3-(6-methyl-2-pyridinyl)propyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate

C20H20ClN3O2 — CID 78769255

IUPAC3-(6-methyl-2-pyridinyl)propyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
SMILESCc1cccc(CCCOC(=O)c2c(C)nn(-c3ccccc3)c2Cl)n1
InChIInChI=1S/C20H20ClN3O2/c1-14-8-6-9-16(22-14)10-7-13-26-20(25)18-15(2)23-24(19(18)21)17-11-4-3-5-12-17/h3-6,8-9,11-12H,7,10,13H2,1-2H3
InChIKeyTXQRVQVIHDWJSC-UHFFFAOYSA-N
MW369.85 g/mol
LogP4.33
Rot. Bonds6

About 3-(6-methyl-2-pyridinyl)propyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate

3-(6-methyl-2-pyridinyl)propyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate (PubChem CID 78769255) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 3-(6-methyl-2-pyridinyl)propyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name3-(6-methyl-2-pyridinyl)propyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
PubChem CID78769255
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name3-(6-methyl-2-pyridinyl)propyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
SMILESCc1cccc(CCCOC(=O)c2c(C)nn(-c3ccccc3)c2Cl)n1
InChIInChI=1S/C20H20ClN3O2/c1-14-8-6-9-16(22-14)10-7-13-26-20(25)18-15(2)23-24(19(18)21)17-11-4-3-5-12-17/h3-6,8-9,11-12H,7,10,13H2,1-2H3
InChIKeyTXQRVQVIHDWJSC-UHFFFAOYSA-N
XLogP4.33
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576370
[2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576220
(2-methoxyphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576204
(3-methoxycarbonylphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576440
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 32797220
[2-(ethylcarbamoylamino)-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 7557526
[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8879553
[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8879539
(2,5-dimethoxyphenyl)methyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8879677
[2-(2-carbamoylanilino)-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 7557582
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 29426574
[2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7691048

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-2-pyridinyl)propyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of 3-(6-methyl-2-pyridinyl)propyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate (CID 78769255) is 3-(6-methyl-2-pyridinyl)propyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for 3-(6-methyl-2-pyridinyl)propyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for 3-(6-methyl-2-pyridinyl)propyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate is Cc1cccc(CCCOC(=O)c2c(C)nn(-c3ccccc3)c2Cl)n1.
What is the InChIKey of 3-(6-methyl-2-pyridinyl)propyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is TXQRVQVIHDWJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-14-8-6-9-16(22-14)10-7-13-26-20(25)18-15(2)23-24(19(18)21)17-11-4-3-5-12-17/h3-6,8-9,11-12H,7,10,13H2,1-2H3.
What are the key properties of 3-(6-methyl-2-pyridinyl)propyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
3-(6-methyl-2-pyridinyl)propyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 369.85 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-2-pyridinyl)propyl 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 78769255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).