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

C14H13N3O3 — CID 126579654

IUPAC2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide
SMILESCC#Cc1cccc(C(N)=O)c1COc1ccn(O)n1
InChIInChI=1S/C14H13N3O3/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,(H2,15,18)
InChIKeyRDZCLNHGYBITSV-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.17
Rot. Bonds4

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

2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide (PubChem CID 126579654) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide.

Molecular Properties

Compound Name2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide
PubChem CID126579654
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide
SMILESCC#Cc1cccc(C(N)=O)c1COc1ccn(O)n1
InChIInChI=1S/C14H13N3O3/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,(H2,15,18)
InChIKeyRDZCLNHGYBITSV-UHFFFAOYSA-N
XLogP1.17
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', '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
N-chloro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide
CID 126579527
3-fluoro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzamide
CID 126579687
2-[(1-methylpyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride
CID 158512862
3-ethynyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride
CID 126579405
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
ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propylbenzoate
CID 126579222
propyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-iodobenzoate
CID 126579275

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide?
The IUPAC name of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide (CID 126579654) is 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide.
What is the SMILES notation for 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide?
The canonical SMILES for 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide is CC#Cc1cccc(C(N)=O)c1COc1ccn(O)n1.
What is the InChIKey of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide?
The InChIKey is RDZCLNHGYBITSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/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,(H2,15,18).
What are the key properties of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide?
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide has a molecular weight of 271.28 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 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-ynylbenzamide is sourced from PubChem (CID 126579654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).