5-methyl-3-propan-2-yl-1H-pyrazole-4-carboxylic acid

C8H12N2O2 — CID 43144165

IUPAC5-methyl-3-propan-2-yl-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(C(C)C)c1C(=O)O
InChIInChI=1S/C8H12N2O2/c1-4(2)7-6(8(11)12)5(3)9-10-7/h4H,1-3H3,(H,9,10)(H,11,12)
InChIKeyHXAJNSBKLLEPLK-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.54
Rot. Bonds2

About 5-methyl-3-propan-2-yl-1H-pyrazole-4-carboxylic acid

5-methyl-3-propan-2-yl-1H-pyrazole-4-carboxylic acid (PubChem CID 43144165) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 5-methyl-3-propan-2-yl-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-propan-2-yl-1H-pyrazole-4-carboxylic acid
PubChem CID43144165
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name5-methyl-3-propan-2-yl-1H-pyrazole-4-carboxylic acid
SMILESCc1[nH]nc(C(C)C)c1C(=O)O
InChIInChI=1S/C8H12N2O2/c1-4(2)7-6(8(11)12)5(3)9-10-7/h4H,1-3H3,(H,9,10)(H,11,12)
InChIKeyHXAJNSBKLLEPLK-UHFFFAOYSA-N
XLogP1.54
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-Ethyl-4-methyl-1H-pyrazole-3-carboxylic acid
CID 3159638
3,5-dimethyl-1H-pyrazole-4-carboxylic acid
CID 2776164
3-Isopropylpyrazole-4-carboxylic acid
CID 1503476
5-propyl-1H-pyrazole-4-carboxylic acid
CID 6484195
5-Ethyl-1H-pyrazole-4-carboxylic acid
CID 23005664
5-(difluoromethyl)-3-methyl-1H-pyrazole-4-carboxylic acid
CID 66583757
5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 69129310
3,5-dimethyl-1H-pyrazole-4-carboxylic acid hydrochloride
CID 50988188
5-chloro-3-ethyl-1H-pyrazole-4-carboxylic acid
CID 82411328
5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 33778281
5-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 53430191
5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 57103148

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-propan-2-yl-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-methyl-3-propan-2-yl-1H-pyrazole-4-carboxylic acid (CID 43144165) is 5-methyl-3-propan-2-yl-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-3-propan-2-yl-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-3-propan-2-yl-1H-pyrazole-4-carboxylic acid is Cc1[nH]nc(C(C)C)c1C(=O)O.
What is the InChIKey of 5-methyl-3-propan-2-yl-1H-pyrazole-4-carboxylic acid?
The InChIKey is HXAJNSBKLLEPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-4(2)7-6(8(11)12)5(3)9-10-7/h4H,1-3H3,(H,9,10)(H,11,12).
What are the key properties of 5-methyl-3-propan-2-yl-1H-pyrazole-4-carboxylic acid?
5-methyl-3-propan-2-yl-1H-pyrazole-4-carboxylic acid has a molecular weight of 168.20 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-propan-2-yl-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 43144165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).