5-methyl-2-[(E)-3-phenylprop-2-enyl]pyrazole-3-carboxylic acid

C14H14N2O2 — CID 82293348

IUPAC5-methyl-2-[(E)-3-phenylprop-2-enyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)n(C/C=C/c2ccccc2)n1
InChIInChI=1S/C14H14N2O2/c1-11-10-13(14(17)18)16(15-11)9-5-8-12-6-3-2-4-7-12/h2-8,10H,9H2,1H3,(H,17,18)/b8-5+
InChIKeyKYATYTMAHWPKSW-VMPITWQZSA-N
MW242.28 g/mol
LogP2.60
Rot. Bonds4

About 5-methyl-2-[(E)-3-phenylprop-2-enyl]pyrazole-3-carboxylic acid

5-methyl-2-[(E)-3-phenylprop-2-enyl]pyrazole-3-carboxylic acid (PubChem CID 82293348) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 5-methyl-2-[(E)-3-phenylprop-2-enyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-[(E)-3-phenylprop-2-enyl]pyrazole-3-carboxylic acid
PubChem CID82293348
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name5-methyl-2-[(E)-3-phenylprop-2-enyl]pyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)n(C/C=C/c2ccccc2)n1
InChIInChI=1S/C14H14N2O2/c1-11-10-13(14(17)18)16(15-11)9-5-8-12-6-3-2-4-7-12/h2-8,10H,9H2,1H3,(H,17,18)/b8-5+
InChIKeyKYATYTMAHWPKSW-VMPITWQZSA-N
XLogP2.60
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,5-dimethyl-1-(3-phenylprop-2-enyl)pyrazol-4-yl]acetic acid
CID 61294436
3-(3,5-dimethylpyrazol-1-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 55542864
[3,5-dimethyl-1-[(E)-3-phenylprop-2-enyl]pyrazol-4-yl]methanol
CID 43647302
3-methyl-5-phenyl-1-[(E)-3-phenylprop-2-enyl]-1,2,4-triazole
CID 52878167
5-methyl-2-(pyridin-2-ylmethyl)pyrazole-3-carboxylic acid
CID 83534624
2-(2,2-difluoroethyl)-5-methylpyrazole-3-carboxylic acid
CID 59398486
2-(furan-2-ylmethyl)-5-methylpyrazole-3-carboxylic acid
CID 82376236
2-(cyclopropylmethyl)-5-methylpyrazole-3-carboxylic acid
CID 124926405
3,5-dibromo-1-[(E)-3-phenylprop-2-enyl]pyrazole
CID 114692400
2-[(3-chlorophenyl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 82297625
(5-methyl-1,2-oxazol-3-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1246806
(1-ethyl-3-propan-2-ylpyrazol-5-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 78087560

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(E)-3-phenylprop-2-enyl]pyrazole-3-carboxylic acid?
The IUPAC name of 5-methyl-2-[(E)-3-phenylprop-2-enyl]pyrazole-3-carboxylic acid (CID 82293348) is 5-methyl-2-[(E)-3-phenylprop-2-enyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-methyl-2-[(E)-3-phenylprop-2-enyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 5-methyl-2-[(E)-3-phenylprop-2-enyl]pyrazole-3-carboxylic acid is Cc1cc(C(=O)O)n(C/C=C/c2ccccc2)n1.
What is the InChIKey of 5-methyl-2-[(E)-3-phenylprop-2-enyl]pyrazole-3-carboxylic acid?
The InChIKey is KYATYTMAHWPKSW-VMPITWQZSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-11-10-13(14(17)18)16(15-11)9-5-8-12-6-3-2-4-7-12/h2-8,10H,9H2,1H3,(H,17,18)/b8-5+.
What are the key properties of 5-methyl-2-[(E)-3-phenylprop-2-enyl]pyrazole-3-carboxylic acid?
5-methyl-2-[(E)-3-phenylprop-2-enyl]pyrazole-3-carboxylic acid has a molecular weight of 242.28 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(E)-3-phenylprop-2-enyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 82293348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).