4-(bromomethyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide

C14H16BrN3O2 — CID 102851174

IUPAC4-(bromomethyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide
SMILESCOCCn1cc(NC(=O)c2ccc(CBr)cc2)cn1
InChIInChI=1S/C14H16BrN3O2/c1-20-7-6-18-10-13(9-16-18)17-14(19)12-4-2-11(8-15)3-5-12/h2-5,9-10H,6-8H2,1H3,(H,17,19)
InChIKeyXVWAZEWXFWTDFR-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.68
Rot. Bonds6

About 4-(bromomethyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide

4-(bromomethyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide (PubChem CID 102851174) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 4-(bromomethyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide
PubChem CID102851174
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name4-(bromomethyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide
SMILESCOCCn1cc(NC(=O)c2ccc(CBr)cc2)cn1
InChIInChI=1S/C14H16BrN3O2/c1-20-7-6-18-10-13(9-16-18)17-14(19)12-4-2-11(8-15)3-5-12/h2-5,9-10H,6-8H2,1H3,(H,17,19)
InChIKeyXVWAZEWXFWTDFR-UHFFFAOYSA-N
XLogP2.68
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-methoxyethyl)pyrazol-4-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 61067363
2,6-dihydroxy-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide
CID 103749044
2-bromo-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide
CID 54878147
4-(aminomethyl)-N-[1-[2-(2-methoxyethylamino)-2-oxoethyl]pyrazol-4-yl]benzamide
CID 119333445
2-(aminomethyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]pyridine-4-carboxamide
CID 114325867
4-chloro-N-[1-(methoxymethyl)pyrazol-4-yl]benzamide
CID 19411114
2-amino-5-hydroxy-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide
CID 107074926
N-[1-(2-methoxyethyl)pyrazol-4-yl]but-2-enamide
CID 78968035
3-chloro-N-[1-(2-methoxyethyl)pyrazol-4-yl]pyridine-4-carboxamide
CID 66482554
1-ethyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]thiourea
CID 115590262
(2R)-2-amino-N-[1-(2-methoxyethyl)pyrazol-4-yl]propanamide;hydrochloride
CID 119292252
2-chloro-N-[1-(2-methoxyethyl)pyrazol-4-yl]pyridine-3-carboxamide
CID 61052437

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide?
The IUPAC name of 4-(bromomethyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide (CID 102851174) is 4-(bromomethyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for 4-(bromomethyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for 4-(bromomethyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide is COCCn1cc(NC(=O)c2ccc(CBr)cc2)cn1.
What is the InChIKey of 4-(bromomethyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide?
The InChIKey is XVWAZEWXFWTDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-20-7-6-18-10-13(9-16-18)17-14(19)12-4-2-11(8-15)3-5-12/h2-5,9-10H,6-8H2,1H3,(H,17,19).
What are the key properties of 4-(bromomethyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide?
4-(bromomethyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide has a molecular weight of 338.21 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-[1-(2-methoxyethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 102851174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).