1-[(2-butoxyphenyl)methyl]pyrazole-3-carbonyl chloride

C15H17ClN2O2 — CID 86661912

IUPAC1-[(2-butoxyphenyl)methyl]pyrazole-3-carbonyl chloride
SMILESCCCCOc1ccccc1Cn1ccc(C(=O)Cl)n1
InChIInChI=1S/C15H17ClN2O2/c1-2-3-10-20-14-7-5-4-6-12(14)11-18-9-8-13(17-18)15(16)19/h4-9H,2-3,10-11H2,1H3
InChIKeyMNWNTCACNCTELG-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.49
Rot. Bonds7

About 1-[(2-butoxyphenyl)methyl]pyrazole-3-carbonyl chloride

1-[(2-butoxyphenyl)methyl]pyrazole-3-carbonyl chloride (PubChem CID 86661912) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 1-[(2-butoxyphenyl)methyl]pyrazole-3-carbonyl chloride.

Molecular Properties

Compound Name1-[(2-butoxyphenyl)methyl]pyrazole-3-carbonyl chloride
PubChem CID86661912
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name1-[(2-butoxyphenyl)methyl]pyrazole-3-carbonyl chloride
SMILESCCCCOc1ccccc1Cn1ccc(C(=O)Cl)n1
InChIInChI=1S/C15H17ClN2O2/c1-2-3-10-20-14-7-5-4-6-12(14)11-18-9-8-13(17-18)15(16)19/h4-9H,2-3,10-11H2,1H3
InChIKeyMNWNTCACNCTELG-UHFFFAOYSA-N
XLogP3.49
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-butoxyphenyl)propan-2-one
CID 82161473
ethyl 1-[(2-phenoxyphenyl)methyl]pyrazole-3-carboxylate
CID 58083572
2-(2,6-difluorophenyl)-1-[1-[[2-[(4-ethoxyphenyl)methoxy]phenyl]methyl]pyrazol-3-yl]ethanone
CID 58083563
methyl 3-(2-butoxyphenyl)-2-oxopropanoate
CID 82161313
(3S)-1-[(2-butoxyphenyl)methyl]pyrrolidin-3-ol
CID 86795938
2-(2,6-difluorophenyl)-1-[1-[[2-[(3-ethoxyphenyl)methoxy]phenyl]methyl]pyrazol-3-yl]ethanone
CID 58083508
[2-(2-butoxyethoxy)phenyl]methanol
CID 29003825
1-ethyl-2-heptoxybenzene
CID 22723794
1-[(2-chlorophenoxy)methyl]-N-octadecylpyrazole-3-carboxamide
CID 19265104
1-(1-butylpyrazol-3-yl)-2-methylpropan-1-one
CID 178017881
2-(2-decoxyphenyl)benzoyl chloride
CID 88506217
2-butoxy-N-[[2-(2-methoxyethoxy)phenyl]methyl]aniline
CID 54801593

Frequently Asked Questions

What is the IUPAC name of 1-[(2-butoxyphenyl)methyl]pyrazole-3-carbonyl chloride?
The IUPAC name of 1-[(2-butoxyphenyl)methyl]pyrazole-3-carbonyl chloride (CID 86661912) is 1-[(2-butoxyphenyl)methyl]pyrazole-3-carbonyl chloride.
What is the SMILES notation for 1-[(2-butoxyphenyl)methyl]pyrazole-3-carbonyl chloride?
The canonical SMILES for 1-[(2-butoxyphenyl)methyl]pyrazole-3-carbonyl chloride is CCCCOc1ccccc1Cn1ccc(C(=O)Cl)n1.
What is the InChIKey of 1-[(2-butoxyphenyl)methyl]pyrazole-3-carbonyl chloride?
The InChIKey is MNWNTCACNCTELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-2-3-10-20-14-7-5-4-6-12(14)11-18-9-8-13(17-18)15(16)19/h4-9H,2-3,10-11H2,1H3.
What are the key properties of 1-[(2-butoxyphenyl)methyl]pyrazole-3-carbonyl chloride?
1-[(2-butoxyphenyl)methyl]pyrazole-3-carbonyl chloride has a molecular weight of 292.77 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-butoxyphenyl)methyl]pyrazole-3-carbonyl chloride is sourced from PubChem (CID 86661912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).