1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carbonyl chloride

C16H18BrClN2O2 — CID 87620376

IUPAC1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carbonyl chloride
SMILESCc1cc(C(=O)Cl)nn1Cc1cc(Br)ccc1OCC(C)C
InChIInChI=1S/C16H18BrClN2O2/c1-10(2)9-22-15-5-4-13(17)7-12(15)8-20-11(3)6-14(19-20)16(18)21/h4-7,10H,8-9H2,1-3H3
InChIKeyGOSSKKUPCDJWLC-UHFFFAOYSA-N
MW385.69 g/mol
LogP4.42
Rot. Bonds6

About 1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carbonyl chloride

1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carbonyl chloride (PubChem CID 87620376) has the molecular formula C16H18BrClN2O2 and a molecular weight of 385.69 g/mol. Its IUPAC name is 1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carbonyl chloride.

Molecular Properties

Compound Name1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carbonyl chloride
PubChem CID87620376
Molecular FormulaC16H18BrClN2O2
Molecular Weight385.69 g/mol
Exact Mass384.02
IUPAC Name1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carbonyl chloride
SMILESCc1cc(C(=O)Cl)nn1Cc1cc(Br)ccc1OCC(C)C
InChIInChI=1S/C16H18BrClN2O2/c1-10(2)9-22-15-5-4-13(17)7-12(15)8-20-11(3)6-14(19-20)16(18)21/h4-7,10H,8-9H2,1-3H3
InChIKeyGOSSKKUPCDJWLC-UHFFFAOYSA-N
XLogP4.42
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.69
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carboxylate
CID 23696344
N-[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-N-(2-trimethylsilylethyl)carbamate
CID 86634592
1-[[5-bromo-2-[(3-bromophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11271578
1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-amine;methyl 4-[[1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamoyl]benzoate
CID 157240090
1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 44568665
1-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11269978
1-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-5-methyl-N-oxopyrazole-3-carboxamide
CID 163723525
[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(2-methylpropoxy)phenyl]methanol
CID 23159864
1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]indazole
CID 137397184
1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide;hydrochloride
CID 44568757
[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]-(2-trimethylsilylethyl)carbamic acid
CID 68908599
1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-(4-formyl-2-methoxyphenyl)-5-methylpyrazole-3-carboxamide;1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)-2-methoxyphenyl]-5-methylpyrazole-3-carboxamide
CID 158138216

Frequently Asked Questions

What is the IUPAC name of 1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carbonyl chloride?
The IUPAC name of 1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carbonyl chloride (CID 87620376) is 1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carbonyl chloride.
What is the SMILES notation for 1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carbonyl chloride?
The canonical SMILES for 1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carbonyl chloride is Cc1cc(C(=O)Cl)nn1Cc1cc(Br)ccc1OCC(C)C.
What is the InChIKey of 1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carbonyl chloride?
The InChIKey is GOSSKKUPCDJWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClN2O2/c1-10(2)9-22-15-5-4-13(17)7-12(15)8-20-11(3)6-14(19-20)16(18)21/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carbonyl chloride?
1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carbonyl chloride has a molecular weight of 385.69 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-bromo-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carbonyl chloride is sourced from PubChem (CID 87620376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).