3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carbonyl chloride;3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen

C34H45ClN4O3 — CID 158511698

IUPAC3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carbonyl chloride;3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen
SMILESCc1cccc(C)c1Cn1nc(C(C)(C)C)cc1C(=O)Cl.Cc1cccc(C)c1Cn1nc(C(C)(C)C)cc1C(=O)O.[H][H]
InChIInChI=1S/C17H21ClN2O.C17H22N2O2.H2/c1-11-7-6-8-12(2)13(11)10-20-14(16(18)21)9-15(19-20)17(3,4)5;1-11-7-6-8-12(2)13(11)10-19-14(16(20)21)9-15(18-19)17(3,4)5;/h6-9H,10H2,1-5H3;6-9H,10H2,1-5H3,(H,20,21);1H
InChIKeyHLDFOSDFBLIEOI-UHFFFAOYSA-N
MW593.21 g/mol
LogP8.01
Rot. Bonds6

About 3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carbonyl chloride;3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen

3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carbonyl chloride;3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen (PubChem CID 158511698) has the molecular formula C34H45ClN4O3 and a molecular weight of 593.21 g/mol. Its IUPAC name is 3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carbonyl chloride;3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen.

Molecular Properties

Compound Name3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carbonyl chloride;3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen
PubChem CID158511698
Molecular FormulaC34H45ClN4O3
Molecular Weight593.21 g/mol
Exact Mass592.32
IUPAC Name3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carbonyl chloride;3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen
SMILESCc1cccc(C)c1Cn1nc(C(C)(C)C)cc1C(=O)Cl.Cc1cccc(C)c1Cn1nc(C(C)(C)C)cc1C(=O)O.[H][H]
InChIInChI=1S/C17H21ClN2O.C17H22N2O2.H2/c1-11-7-6-8-12(2)13(11)10-20-14(16(18)21)9-15(19-20)17(3,4)5;1-11-7-6-8-12(2)13(11)10-19-14(16(20)21)9-15(18-19)17(3,4)5;/h6-9H,10H2,1-5H3;6-9H,10H2,1-5H3,(H,20,21);1H
InChIKeyHLDFOSDFBLIEOI-UHFFFAOYSA-N
XLogP8.01
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.21
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl chloride
CID 2735675
1-[(3-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylic acid
CID 162420913
1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-tert-butylaniline
CID 70178904
N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxamide
CID 121252002
3-tert-butyl-N-(2-cyanophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide;3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen
CID 158707968
1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-chloroaniline
CID 70179935
N-(benzenesulfonyl)-3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide
CID 121250562
3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]-N-(1H-indazol-4-ylsulfonyl)pyrazole-5-carboxamide
CID 121252416
3-tert-butyl-1-[2-(dimethylamino)ethyl]pyrazole-5-carboxylic acid
CID 66729253
(4-chloro-3,5-dimethylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate
CID 2744524
(4-methylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate
CID 3634131
3-ethyl-1-[(2-methylphenyl)methyl]pyrazole-5-carboxylic acid
CID 82294116

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carbonyl chloride;3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen?
The IUPAC name of 3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carbonyl chloride;3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen (CID 158511698) is 3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carbonyl chloride;3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen.
What is the SMILES notation for 3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carbonyl chloride;3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen?
The canonical SMILES for 3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carbonyl chloride;3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen is Cc1cccc(C)c1Cn1nc(C(C)(C)C)cc1C(=O)Cl.Cc1cccc(C)c1Cn1nc(C(C)(C)C)cc1C(=O)O.[H][H].
What is the InChIKey of 3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carbonyl chloride;3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen?
The InChIKey is HLDFOSDFBLIEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O.C17H22N2O2.H2/c1-11-7-6-8-12(2)13(11)10-20-14(16(18)21)9-15(19-20)17(3,4)5;1-11-7-6-8-12(2)13(11)10-19-14(16(20)21)9-15(18-19)17(3,4)5;/h6-9H,10H2,1-5H3;6-9H,10H2,1-5H3,(H,20,21);1H.
What are the key properties of 3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carbonyl chloride;3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen?
3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carbonyl chloride;3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen has a molecular weight of 593.21 g/mol, XLogP of 8.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carbonyl chloride;3-tert-butyl-1-[(2,6-dimethylphenyl)methyl]pyrazole-5-carboxylic acid;molecular hydrogen is sourced from PubChem (CID 158511698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).