3-(1-methylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid

C8H8N4O2 — CID 3161119

IUPAC3-(1-methylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid
SMILESCn1cc(-c2cc(C(=O)O)[nH]n2)cn1
InChIInChI=1S/C8H8N4O2/c1-12-4-5(3-9-12)6-2-7(8(13)14)11-10-6/h2-4H,1H3,(H,10,11)(H,13,14)
InChIKeySQTWDTBKAUXKHZ-UHFFFAOYSA-N
MW192.18 g/mol
LogP0.51
Rot. Bonds2

About 3-(1-methylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid

3-(1-methylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid (PubChem CID 3161119) has the molecular formula C8H8N4O2 and a molecular weight of 192.18 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid
PubChem CID3161119
Molecular FormulaC8H8N4O2
Molecular Weight192.18 g/mol
Exact Mass192.06
IUPAC Name3-(1-methylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid
SMILESCn1cc(-c2cc(C(=O)O)[nH]n2)cn1
InChIInChI=1S/C8H8N4O2/c1-12-4-5(3-9-12)6-2-7(8(13)14)11-10-6/h2-4H,1H3,(H,10,11)(H,13,14)
InChIKeySQTWDTBKAUXKHZ-UHFFFAOYSA-N
XLogP0.51
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxylic acid
CID 3163611
3-(pyridin-3-yl)-1H-pyrazole-5-carboxylic acid
CID 3159715
5-(pyridin-4-yl)-1H-pyrazole-3-carboxylic acid
CID 3159716
4-(Pyridin-4-yl)-1H-pyrazole-5-carboxylic acid
CID 14171457
1-benzyl-1H-pyrazole-3-carboxylic acid
CID 22143978
3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxylic acid
CID 3163612
3',5'-dimethyl-1'-(prop-2-en-1-yl)-1H,1'H-[3,4'-bipyrazole]-5-carboxylic acid
CID 6485182
3',5'-dimethyl-1'-phenyl-1H,1'H-3,4'-bipyrazole-5-carboxylic acid
CID 664981
5-(1H-pyrrol-3-yl)-1H-pyrazole-3-carboxylic acid
CID 136327238
3-(3-Pyridinyl)-1H-pyrazole-5-carboxylic acid hydrochloride
CID 17088538
5-(pyridin-4-yl)-1H-pyrazole-3-carboxylic acid hydrochloride
CID 17096159
3-(4-pyrrolidin-1-ylphenyl)-1H-pyrazole-5-carboxylic acid
CID 82380479

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid (CID 3161119) is 3-(1-methylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid is Cn1cc(-c2cc(C(=O)O)[nH]n2)cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is SQTWDTBKAUXKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2/c1-12-4-5(3-9-12)6-2-7(8(13)14)11-10-6/h2-4H,1H3,(H,10,11)(H,13,14).
What are the key properties of 3-(1-methylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid?
3-(1-methylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 192.18 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 3161119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).