1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrazole-3-carboxylic acid

C12H14N2O2 — CID 134353977

IUPAC1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1CC1=CCCC=C1
InChIInChI=1S/C12H14N2O2/c1-9-7-11(12(15)16)13-14(9)8-10-5-3-2-4-6-10/h3,5-7H,2,4,8H2,1H3,(H,15,16)
InChIKeyZOYOKKQPZJTRJJ-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.17
Rot. Bonds3

About 1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrazole-3-carboxylic acid

1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrazole-3-carboxylic acid (PubChem CID 134353977) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrazole-3-carboxylic acid
PubChem CID134353977
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1CC1=CCCC=C1
InChIInChI=1S/C12H14N2O2/c1-9-7-11(12(15)16)13-14(9)8-10-5-3-2-4-6-10/h3,5-7H,2,4,8H2,1H3,(H,15,16)
InChIKeyZOYOKKQPZJTRJJ-UHFFFAOYSA-N
XLogP2.17
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyclopropylmethyl)-5-methylpyrazole-3-carboxylic acid
CID 90351295
1-[(4-bromophenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82307972
1-(cyclobutylmethyl)-5-methylpyrazole-3-carboxylic acid
CID 90351294
1-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295045
5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid
CID 162444700
5-methyl-1-[[2-(1-methylcyclopropyl)pyrazolo[1,5-a]pyridin-7-yl]methyl]pyrazole-3-carboxylic acid
CID 72950772
1-[(3-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82295044
1-(1-benzyl-5-methylpyrazol-3-yl)ethanone
CID 91343966
1-amino-5-methylpyrazole-3-carboxylic acid
CID 22099274
1,5-dimethylpyrazole-3-carboxylic acid;iridium
CID 59657074
1-[[5-chloro-2-(3-methylbutyl)phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 71124177
1-[(5-chloro-2-phenylpyrazolo[1,5-a]pyridin-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 72722417

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrazole-3-carboxylic acid (CID 134353977) is 1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1CC1=CCCC=C1.
What is the InChIKey of 1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrazole-3-carboxylic acid?
The InChIKey is ZOYOKKQPZJTRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-9-7-11(12(15)16)13-14(9)8-10-5-3-2-4-6-10/h3,5-7H,2,4,8H2,1H3,(H,15,16).
What are the key properties of 1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrazole-3-carboxylic acid?
1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrazole-3-carboxylic acid has a molecular weight of 218.26 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-1,5-dien-1-ylmethyl)-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 134353977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).