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

CID 3163611
CID 3163611
CID 3159715
CID 3159715
CID 3159716
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CID 14171457
CID 14171457
CID 22143978
CID 22143978
CID 3163612
CID 3163612
CID 6485182
CID 6485182
CID 664981
CID 664981
CID 136327238
CID 136327238
CID 17088538
CID 17088538
CID 17096159
CID 17096159
CID 82380479
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).