1-[(5-chloro-2-methylphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-methylbutane

C18H26ClN3O — CID 143316463

IUPAC1-[(5-chloro-2-methylphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-methylbutane
SMILESCCC(C)C.Cc1ccc(Cl)cc1Cn1nc(C(N)=O)cc1C
InChIInChI=1S/C13H14ClN3O.C5H12/c1-8-3-4-11(14)6-10(8)7-17-9(2)5-12(16-17)13(15)18;1-4-5(2)3/h3-6H,7H2,1-2H3,(H2,15,18);5H,4H2,1-3H3
InChIKeyXAAQHKTXHIUYLI-UHFFFAOYSA-N
MW335.88 g/mol
LogP4.35
Rot. Bonds4

About 1-[(5-chloro-2-methylphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-methylbutane

1-[(5-chloro-2-methylphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-methylbutane (PubChem CID 143316463) has the molecular formula C18H26ClN3O and a molecular weight of 335.88 g/mol. Its IUPAC name is 1-[(5-chloro-2-methylphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-methylbutane.

Molecular Properties

Compound Name1-[(5-chloro-2-methylphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-methylbutane
PubChem CID143316463
Molecular FormulaC18H26ClN3O
Molecular Weight335.88 g/mol
Exact Mass335.18
IUPAC Name1-[(5-chloro-2-methylphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-methylbutane
SMILESCCC(C)C.Cc1ccc(Cl)cc1Cn1nc(C(N)=O)cc1C
InChIInChI=1S/C13H14ClN3O.C5H12/c1-8-3-4-11(14)6-10(8)7-17-9(2)5-12(16-17)13(15)18;1-4-5(2)3/h3-6H,7H2,1-2H3,(H2,15,18);5H,4H2,1-3H3
InChIKeyXAAQHKTXHIUYLI-UHFFFAOYSA-N
XLogP4.35
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.88
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[5-chloro-2-(3-methylbutyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 71124177
1-[(2,5-difluorophenyl)methyl]-5-methylpyrazole-3-carboxamide
CID 90351323
sodium 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carboxylate
CID 23696344
1-[(5-chloro-2-thiophen-3-yl-1-benzofuran-7-yl)methyl]-5-methylpyrazole-3-carboxamide
CID 25006991
1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 44568665
ethyl 1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylate
CID 86688726
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-ethylbutanamide
CID 19337125
1-[(5-chloro-2-methylphenyl)methyl]-5-(4-methylpentan-2-yl)-N,N-dipropylpyrazol-3-amine
CID 143316566
1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 86688727
1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11383800
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19337383
1-benzyl-5-methylpyrazole-3-carbohydrazide
CID 26597167

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methylphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-methylbutane?
The IUPAC name of 1-[(5-chloro-2-methylphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-methylbutane (CID 143316463) is 1-[(5-chloro-2-methylphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-methylbutane.
What is the SMILES notation for 1-[(5-chloro-2-methylphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-methylbutane?
The canonical SMILES for 1-[(5-chloro-2-methylphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-methylbutane is CCC(C)C.Cc1ccc(Cl)cc1Cn1nc(C(N)=O)cc1C.
What is the InChIKey of 1-[(5-chloro-2-methylphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-methylbutane?
The InChIKey is XAAQHKTXHIUYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O.C5H12/c1-8-3-4-11(14)6-10(8)7-17-9(2)5-12(16-17)13(15)18;1-4-5(2)3/h3-6H,7H2,1-2H3,(H2,15,18);5H,4H2,1-3H3.
What are the key properties of 1-[(5-chloro-2-methylphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-methylbutane?
1-[(5-chloro-2-methylphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-methylbutane has a molecular weight of 335.88 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methylphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-methylbutane is sourced from PubChem (CID 143316463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).