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

C14H11ClN2O3 — CID 126579879

IUPAC2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride
SMILESCC#Cc1cccc(C(=O)Cl)c1COc1ccn(O)n1
InChIInChI=1S/C14H11ClN2O3/c1-2-4-10-5-3-6-11(14(15)18)12(10)9-20-13-7-8-17(19)16-13/h3,5-8,19H,9H2,1H3
InChIKeyMOQKYMUHJPVZDI-UHFFFAOYSA-N
MW290.71 g/mol
LogP2.45
Rot. Bonds4

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

2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride (PubChem CID 126579879) has the molecular formula C14H11ClN2O3 and a molecular weight of 290.71 g/mol. Its IUPAC name is 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride.

Molecular Properties

Compound Name2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride
PubChem CID126579879
Molecular FormulaC14H11ClN2O3
Molecular Weight290.71 g/mol
Exact Mass290.05
IUPAC Name2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride
SMILESCC#Cc1cccc(C(=O)Cl)c1COc1ccn(O)n1
InChIInChI=1S/C14H11ClN2O3/c1-2-4-10-5-3-6-11(14(15)18)12(10)9-20-13-7-8-17(19)16-13/h3,5-8,19H,9H2,1H3
InChIKeyMOQKYMUHJPVZDI-UHFFFAOYSA-N
XLogP2.45
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.71
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride
CID 158512862
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide
CID 126579654
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
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoyl chloride
CID 126579439
3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride
CID 126579877
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoic acid
CID 126579823
3-ethyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid
CID 126576153
3-bromo-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide
CID 126579440
methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoate
CID 126575695
3-[(2-ethyl-6-prop-1-ynylphenyl)methoxy]-1-sulfanylpyrazole
CID 155217881
3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzamide
CID 126579687

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride?
The IUPAC name of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride (CID 126579879) is 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride.
What is the SMILES notation for 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride?
The canonical SMILES for 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride is CC#Cc1cccc(C(=O)Cl)c1COc1ccn(O)n1.
What is the InChIKey of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride?
The InChIKey is MOQKYMUHJPVZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3/c1-2-4-10-5-3-6-11(14(15)18)12(10)9-20-13-7-8-17(19)16-13/h3,5-8,19H,9H2,1H3.
What are the key properties of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride?
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride has a molecular weight of 290.71 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride is sourced from PubChem (CID 126579879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).