2-(5-methoxycarbonyl-1H-pyrazol-4-yl)acetic acid

C7H8N2O4 — CID 83876349

IUPAC2-(5-methoxycarbonyl-1H-pyrazol-4-yl)acetic acid
SMILESCOC(=O)c1[nH]ncc1CC(=O)O
InChIInChI=1S/C7H8N2O4/c1-13-7(12)6-4(2-5(10)11)3-8-9-6/h3H,2H2,1H3,(H,8,9)(H,10,11)
InChIKeyALUDYGAXAIWNRI-UHFFFAOYSA-N
MW184.15 g/mol
LogP-0.18
Rot. Bonds3

About 2-(5-methoxycarbonyl-1H-pyrazol-4-yl)acetic acid

2-(5-methoxycarbonyl-1H-pyrazol-4-yl)acetic acid (PubChem CID 83876349) has the molecular formula C7H8N2O4 and a molecular weight of 184.15 g/mol. Its IUPAC name is 2-(5-methoxycarbonyl-1H-pyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(5-methoxycarbonyl-1H-pyrazol-4-yl)acetic acid
PubChem CID83876349
Molecular FormulaC7H8N2O4
Molecular Weight184.15 g/mol
Exact Mass184.05
IUPAC Name2-(5-methoxycarbonyl-1H-pyrazol-4-yl)acetic acid
SMILESCOC(=O)c1[nH]ncc1CC(=O)O
InChIInChI=1S/C7H8N2O4/c1-13-7(12)6-4(2-5(10)11)3-8-9-6/h3H,2H2,1H3,(H,8,9)(H,10,11)
InChIKeyALUDYGAXAIWNRI-UHFFFAOYSA-N
XLogP-0.18
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(aminomethyl)-1H-pyrazole-5-carboxylate
CID 70096824
3-(5-methoxycarbonyl-1H-pyrazol-4-yl)butanoic acid
CID 83885715
methyl 4-(3-hydroxyprop-1-ynyl)-1H-pyrazole-5-carboxylate
CID 169484983
methyl 4-(2-piperazin-1-ylethyl)-1H-pyrazole-5-carboxylate
CID 83898084
methyl 4-(3,3-dimethylbutanoylamino)-1H-pyrazole-5-carboxylate
CID 154947792
methyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate
CID 56907464
methyl 4-[4-(methylamino)but-1-ynyl]-1H-pyrazole-5-carboxylate
CID 170464268
methyl 4-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylate
CID 56895705
methyl 4-[(2-naphthalen-1-ylacetyl)amino]-1H-pyrazole-5-carboxylate
CID 52941226
2-(5-bromo-1H-pyrazol-4-yl)acetic acid
CID 83852159
ethyl 4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate
CID 115904616
methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-1H-pyrazole-5-carboxylate
CID 171866089

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxycarbonyl-1H-pyrazol-4-yl)acetic acid?
The IUPAC name of 2-(5-methoxycarbonyl-1H-pyrazol-4-yl)acetic acid (CID 83876349) is 2-(5-methoxycarbonyl-1H-pyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-(5-methoxycarbonyl-1H-pyrazol-4-yl)acetic acid?
The canonical SMILES for 2-(5-methoxycarbonyl-1H-pyrazol-4-yl)acetic acid is COC(=O)c1[nH]ncc1CC(=O)O.
What is the InChIKey of 2-(5-methoxycarbonyl-1H-pyrazol-4-yl)acetic acid?
The InChIKey is ALUDYGAXAIWNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4/c1-13-7(12)6-4(2-5(10)11)3-8-9-6/h3H,2H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 2-(5-methoxycarbonyl-1H-pyrazol-4-yl)acetic acid?
2-(5-methoxycarbonyl-1H-pyrazol-4-yl)acetic acid has a molecular weight of 184.15 g/mol, XLogP of -0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxycarbonyl-1H-pyrazol-4-yl)acetic acid is sourced from PubChem (CID 83876349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).