1-methyl-4-(2-phenylmethoxyethoxy)pyrazole-5-carbonyl chloride

C14H15ClN2O3 — CID 139392321

IUPAC1-methyl-4-(2-phenylmethoxyethoxy)pyrazole-5-carbonyl chloride
SMILESCn1ncc(OCCOCc2ccccc2)c1C(=O)Cl
InChIInChI=1S/C14H15ClN2O3/c1-17-13(14(15)18)12(9-16-17)20-8-7-19-10-11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3
InChIKeyVKWOLYYMDHKURH-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.39
Rot. Bonds7

About 1-methyl-4-(2-phenylmethoxyethoxy)pyrazole-5-carbonyl chloride

1-methyl-4-(2-phenylmethoxyethoxy)pyrazole-5-carbonyl chloride (PubChem CID 139392321) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is 1-methyl-4-(2-phenylmethoxyethoxy)pyrazole-5-carbonyl chloride.

Molecular Properties

Compound Name1-methyl-4-(2-phenylmethoxyethoxy)pyrazole-5-carbonyl chloride
PubChem CID139392321
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Name1-methyl-4-(2-phenylmethoxyethoxy)pyrazole-5-carbonyl chloride
SMILESCn1ncc(OCCOCc2ccccc2)c1C(=O)Cl
InChIInChI=1S/C14H15ClN2O3/c1-17-13(14(15)18)12(9-16-17)20-8-7-19-10-11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3
InChIKeyVKWOLYYMDHKURH-UHFFFAOYSA-N
XLogP2.39
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-(2-phenylmethoxyethyl)pyrazole-5-carbonyl chloride
CID 139407916
2-[4-iodo-2-(2-phenylmethoxyethoxy)phenyl]acetyl chloride
CID 166647906
2-[4-chloro-2-(2-phenylmethoxyethoxy)phenyl]acetic acid
CID 126714734
1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]ethanone
CID 122240899
ethane;methyl 3-[4-[2-methyl-3-oxo-5-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]pyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 176980969
1-(2-methyltriazol-4-yl)-2-phenylmethoxyethanone
CID 131071593
acetic acid;butoxymethylbenzene
CID 139463153
2-[2-(2-phenylmethoxyethoxy)ethoxy]aniline
CID 89308088
2-[2-(2-methoxyethoxy)ethoxy]ethoxymethylbenzene
CID 15050635
1-methyl-N-[3-(2-phenoxyethoxymethyl)phenyl]pyrazole-4-carboxamide
CID 87006781
4-(3-ethylphenoxy)-1-methylpyrazole-5-carboxylic acid
CID 171832438
4-(2-phenylmethoxyethoxy)benzoic acid
CID 43532261

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-phenylmethoxyethoxy)pyrazole-5-carbonyl chloride?
The IUPAC name of 1-methyl-4-(2-phenylmethoxyethoxy)pyrazole-5-carbonyl chloride (CID 139392321) is 1-methyl-4-(2-phenylmethoxyethoxy)pyrazole-5-carbonyl chloride.
What is the SMILES notation for 1-methyl-4-(2-phenylmethoxyethoxy)pyrazole-5-carbonyl chloride?
The canonical SMILES for 1-methyl-4-(2-phenylmethoxyethoxy)pyrazole-5-carbonyl chloride is Cn1ncc(OCCOCc2ccccc2)c1C(=O)Cl.
What is the InChIKey of 1-methyl-4-(2-phenylmethoxyethoxy)pyrazole-5-carbonyl chloride?
The InChIKey is VKWOLYYMDHKURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-17-13(14(15)18)12(9-16-17)20-8-7-19-10-11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3.
What are the key properties of 1-methyl-4-(2-phenylmethoxyethoxy)pyrazole-5-carbonyl chloride?
1-methyl-4-(2-phenylmethoxyethoxy)pyrazole-5-carbonyl chloride has a molecular weight of 294.74 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-phenylmethoxyethoxy)pyrazole-5-carbonyl chloride is sourced from PubChem (CID 139392321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).