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

C14H15ClN2O2 — CID 139407916

IUPAC4-methyl-1-(2-phenylmethoxyethyl)pyrazole-5-carbonyl chloride
SMILESCc1cnn(CCOCc2ccccc2)c1C(=O)Cl
InChIInChI=1S/C14H15ClN2O2/c1-11-9-16-17(13(11)14(15)18)7-8-19-10-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3
InChIKeyYBIRDVZMGJPSGC-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.79
Rot. Bonds6

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

4-methyl-1-(2-phenylmethoxyethyl)pyrazole-5-carbonyl chloride (PubChem CID 139407916) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 4-methyl-1-(2-phenylmethoxyethyl)pyrazole-5-carbonyl chloride.

Molecular Properties

Compound Name4-methyl-1-(2-phenylmethoxyethyl)pyrazole-5-carbonyl chloride
PubChem CID139407916
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name4-methyl-1-(2-phenylmethoxyethyl)pyrazole-5-carbonyl chloride
SMILESCc1cnn(CCOCc2ccccc2)c1C(=O)Cl
InChIInChI=1S/C14H15ClN2O2/c1-11-9-16-17(13(11)14(15)18)7-8-19-10-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3
InChIKeyYBIRDVZMGJPSGC-UHFFFAOYSA-N
XLogP2.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-methyl-4-(2-phenylmethoxyethoxy)pyrazole-5-carbonyl chloride
CID 139392321
2-(2-phenylmethoxyethyl)pyrazole-3-carboxylic acid
CID 137425411
1-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]ethanone
CID 122240899
4-ethyl-5-(4-fluorophenyl)-1-(2-phenylmethoxyethyl)pyrazole
CID 174971763
4-bromo-1-(2-phenylmethoxyethyl)pyrazolo[3,4-c]pyridine
CID 171334734
trans-tert-butyl (1S,3S)-2-methyl-3-[1-(2-phenylmethoxyethyl)pyrazol-4-yl]cyclopropane-1-carboxylate
CID 135342751
1-(2-hydroxyethyl)-4-methylpyrazole-5-carboxylic acid
CID 130543824
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-phenylethanone
CID 114638945
acetic acid;phenylmethoxymethylbenzene
CID 175214238
1-(2-phenylmethoxyethyl)pyrrole-2-carboxylic acid
CID 137425559
3,5-dimethyl-4-(2-phenylmethoxyethyl)piperazine-1-carboxylic acid
CID 90345091
1-(2-methyltriazol-4-yl)-2-phenylmethoxyethanone
CID 131071593

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-phenylmethoxyethyl)pyrazole-5-carbonyl chloride?
The IUPAC name of 4-methyl-1-(2-phenylmethoxyethyl)pyrazole-5-carbonyl chloride (CID 139407916) is 4-methyl-1-(2-phenylmethoxyethyl)pyrazole-5-carbonyl chloride.
What is the SMILES notation for 4-methyl-1-(2-phenylmethoxyethyl)pyrazole-5-carbonyl chloride?
The canonical SMILES for 4-methyl-1-(2-phenylmethoxyethyl)pyrazole-5-carbonyl chloride is Cc1cnn(CCOCc2ccccc2)c1C(=O)Cl.
What is the InChIKey of 4-methyl-1-(2-phenylmethoxyethyl)pyrazole-5-carbonyl chloride?
The InChIKey is YBIRDVZMGJPSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-11-9-16-17(13(11)14(15)18)7-8-19-10-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3.
What are the key properties of 4-methyl-1-(2-phenylmethoxyethyl)pyrazole-5-carbonyl chloride?
4-methyl-1-(2-phenylmethoxyethyl)pyrazole-5-carbonyl chloride has a molecular weight of 278.74 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-phenylmethoxyethyl)pyrazole-5-carbonyl chloride is sourced from PubChem (CID 139407916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).