2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride

C15H13ClN2O2 — CID 158512862

IUPAC2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride
SMILESCC#Cc1cccc(C(=O)Cl)c1COc1ccn(C)n1
InChIInChI=1S/C15H13ClN2O2/c1-3-5-11-6-4-7-12(15(16)19)13(11)10-20-14-8-9-18(2)17-14/h4,6-9H,10H2,1-2H3
InChIKeyHLGSJFOLYUTHBZ-UHFFFAOYSA-N
MW288.73 g/mol
LogP2.75
Rot. Bonds4

About 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride

2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride (PubChem CID 158512862) has the molecular formula C15H13ClN2O2 and a molecular weight of 288.73 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride.

Molecular Properties

Compound Name2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride
PubChem CID158512862
Molecular FormulaC15H13ClN2O2
Molecular Weight288.73 g/mol
Exact Mass288.07
IUPAC Name2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride
SMILESCC#Cc1cccc(C(=O)Cl)c1COc1ccn(C)n1
InChIInChI=1S/C15H13ClN2O2/c1-3-5-11-6-4-7-12(15(16)19)13(11)10-20-14-8-9-18(2)17-14/h4,6-9H,10H2,1-2H3
InChIKeyHLGSJFOLYUTHBZ-UHFFFAOYSA-N
XLogP2.75
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride
CID 126579879
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide
CID 126579654
3-ethoxy-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoyl chloride
CID 161470695
3-ethenyl-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoyl chloride
CID 155217864
N-chloro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide
CID 126579527
3-ethynyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride
CID 126579405
3-[(2-ethyl-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole
CID 155217881
3-bromo-N-chloro-2-[(1-methylpyrazol-3-yl)oxymethyl]benzamide
CID 159230943
N-bromo-3-chloro-2-[(1-methylpyrazol-3-yl)oxymethyl]benzamide
CID 147911483
methyl 3-methyl-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
CID 138495699
methyl 3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
CID 158573209
N-chloro-3-ethyl-2-[(1-methylpyrazol-3-yl)oxymethyl]benzamide
CID 157106420

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride?
The IUPAC name of 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride (CID 158512862) is 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride.
What is the SMILES notation for 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride?
The canonical SMILES for 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride is CC#Cc1cccc(C(=O)Cl)c1COc1ccn(C)n1.
What is the InChIKey of 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride?
The InChIKey is HLGSJFOLYUTHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2/c1-3-5-11-6-4-7-12(15(16)19)13(11)10-20-14-8-9-18(2)17-14/h4,6-9H,10H2,1-2H3.
What are the key properties of 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride?
2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride has a molecular weight of 288.73 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride is sourced from PubChem (CID 158512862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).