1-[[5-chloro-2-(3-methylbutyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid

C17H21ClN2O2 — CID 71124177

IUPAC1-[[5-chloro-2-(3-methylbutyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cc(Cl)ccc1CCC(C)C
InChIInChI=1S/C17H21ClN2O2/c1-11(2)4-5-13-6-7-15(18)9-14(13)10-20-12(3)8-16(19-20)17(21)22/h6-9,11H,4-5,10H2,1-3H3,(H,21,22)
InChIKeySPTQPOKZZRAPDS-UHFFFAOYSA-N
MW320.82 g/mol
LogP4.18
Rot. Bonds6

About 1-[[5-chloro-2-(3-methylbutyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid

1-[[5-chloro-2-(3-methylbutyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 71124177) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is 1-[[5-chloro-2-(3-methylbutyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[[5-chloro-2-(3-methylbutyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID71124177
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Name1-[[5-chloro-2-(3-methylbutyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1Cc1cc(Cl)ccc1CCC(C)C
InChIInChI=1S/C17H21ClN2O2/c1-11(2)4-5-13-6-7-15(18)9-14(13)10-20-12(3)8-16(19-20)17(21)22/h6-9,11H,4-5,10H2,1-3H3,(H,21,22)
InChIKeySPTQPOKZZRAPDS-UHFFFAOYSA-N
XLogP4.18
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-chloro-2-methylphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-methylbutane
CID 143316463
1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11383800
1-[[5-chloro-2-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 86688727
sodium 1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazole-3-carboxylate
CID 23696344
5-methyl-1-[(2-propan-2-yl-1-benzofuran-7-yl)methyl]pyrazole-3-carboxylic acid
CID 24785328
1-[(4-bromophenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82307972
1-[(4-chlorophenyl)methyl]-5-propan-2-ylpyrazole-3-carboxylic acid
CID 95482965
1-[[2-[(4-chlorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11257347
1-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295045
1-[2-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]ethyl]-5-methylpyrazole-3-carboxylic acid
CID 69142809
1-[(6-chloro-2-prop-1-en-2-yl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 73052095
1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-[4-(hydroxymethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 44568665

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(3-methylbutyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[[5-chloro-2-(3-methylbutyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid (CID 71124177) is 1-[[5-chloro-2-(3-methylbutyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[[5-chloro-2-(3-methylbutyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[[5-chloro-2-(3-methylbutyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1Cc1cc(Cl)ccc1CCC(C)C.
What is the InChIKey of 1-[[5-chloro-2-(3-methylbutyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is SPTQPOKZZRAPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c1-11(2)4-5-13-6-7-15(18)9-14(13)10-20-12(3)8-16(19-20)17(21)22/h6-9,11H,4-5,10H2,1-3H3,(H,21,22).
What are the key properties of 1-[[5-chloro-2-(3-methylbutyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid?
1-[[5-chloro-2-(3-methylbutyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 320.82 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-(3-methylbutyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 71124177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).