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

C14H12ClN3O3 — CID 126579527

IUPACN-chloro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide
SMILESCC#Cc1cccc(C(=O)NCl)c1COc1ccn(O)n1
InChIInChI=1S/C14H12ClN3O3/c1-2-4-10-5-3-6-11(14(19)16-15)12(10)9-21-13-7-8-18(20)17-13/h3,5-8,20H,9H2,1H3,(H,16,19)
InChIKeyIRSZAEYNXUKWHF-UHFFFAOYSA-N
MW305.72 g/mol
LogP1.95
Rot. Bonds4

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

N-chloro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide (PubChem CID 126579527) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is N-chloro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide.

Molecular Properties

Compound NameN-chloro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide
PubChem CID126579527
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC NameN-chloro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide
SMILESCC#Cc1cccc(C(=O)NCl)c1COc1ccn(O)n1
InChIInChI=1S/C14H12ClN3O3/c1-2-4-10-5-3-6-11(14(19)16-15)12(10)9-21-13-7-8-18(20)17-13/h3,5-8,20H,9H2,1H3,(H,16,19)
InChIKeyIRSZAEYNXUKWHF-UHFFFAOYSA-N
XLogP1.95
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'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
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide
CID 126579654
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
3-bromo-N-chloro-2-[(1-methylpyrazol-3-yl)oxymethyl]benzamide
CID 159230943
N-chloro-3-ethyl-2-[(1-methylpyrazol-3-yl)oxymethyl]benzamide
CID 157106420
N-chloro-3-ethyl-2-[(1-sulfanylpyrazol-3-yl)oxymethyl]benzamide
CID 155217832
N-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propylbenzamide
CID 126580039
N-hydroxy-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylbenzamide
CID 126579759
methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoate
CID 126575695
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoic acid
CID 126579823
3-ethyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid
CID 126576153

Frequently Asked Questions

What is the IUPAC name of N-chloro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide?
The IUPAC name of N-chloro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide (CID 126579527) is N-chloro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide.
What is the SMILES notation for N-chloro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide?
The canonical SMILES for N-chloro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide is CC#Cc1cccc(C(=O)NCl)c1COc1ccn(O)n1.
What is the InChIKey of N-chloro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide?
The InChIKey is IRSZAEYNXUKWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c1-2-4-10-5-3-6-11(14(19)16-15)12(10)9-21-13-7-8-18(20)17-13/h3,5-8,20H,9H2,1H3,(H,16,19).
What are the key properties of N-chloro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide?
N-chloro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide has a molecular weight of 305.72 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide is sourced from PubChem (CID 126579527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).