ethyl 3-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate

C14H14ClFN4O2 — CID 2731867

IUPACethyl 3-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(NN=Cc2c(F)cccc2Cl)n[nH]c1C
InChIInChI=1S/C14H14ClFN4O2/c1-3-22-14(21)12-8(2)18-20-13(12)19-17-7-9-10(15)5-4-6-11(9)16/h4-7H,3H2,1-2H3,(H2,18,19,20)
InChIKeyCQUOKKWVVLUJRC-UHFFFAOYSA-N
MW324.74 g/mol
LogP3.13
Rot. Bonds5

About ethyl 3-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate

ethyl 3-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate (PubChem CID 2731867) has the molecular formula C14H14ClFN4O2 and a molecular weight of 324.74 g/mol. Its IUPAC name is ethyl 3-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate
PubChem CID2731867
Molecular FormulaC14H14ClFN4O2
Molecular Weight324.74 g/mol
Exact Mass324.08
IUPAC Nameethyl 3-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(NN=Cc2c(F)cccc2Cl)n[nH]c1C
InChIInChI=1S/C14H14ClFN4O2/c1-3-22-14(21)12-8(2)18-20-13(12)19-17-7-9-10(15)5-4-6-11(9)16/h4-7H,3H2,1-2H3,(H2,18,19,20)
InChIKeyCQUOKKWVVLUJRC-UHFFFAOYSA-N
XLogP3.13
TPSA79.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.74
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate
CID 2729923
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 5344234
ethyl 3-(3-chloroanilino)-5-methyl-1H-pyrazole-4-carboxylate
CID 14500687
ethyl 3-(benzylamino)-5-methyl-1H-pyrazole-4-carboxylate
CID 852511
N-[(2-chloro-6-fluorophenyl)methylideneamino]acetamide
CID 4166236
ethyl N-[(E)-(2,6-difluorophenyl)methylideneamino]carbamate
CID 6902012
ethyl 2,6-difluorobenzoate
CID 519631
ethyl 2-[[4-[1-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]oxybenzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3377084
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 5449904
2-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 140896075
ethyl 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 67314943
4-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]benzoate
CID 7066818

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate (CID 2731867) is ethyl 3-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(NN=Cc2c(F)cccc2Cl)n[nH]c1C.
What is the InChIKey of ethyl 3-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate?
The InChIKey is CQUOKKWVVLUJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN4O2/c1-3-22-14(21)12-8(2)18-20-13(12)19-17-7-9-10(15)5-4-6-11(9)16/h4-7H,3H2,1-2H3,(H2,18,19,20).
What are the key properties of ethyl 3-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate?
ethyl 3-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate has a molecular weight of 324.74 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-5-methyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 2731867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).