1-[3-(3-carboxy-5-methylpyrazol-1-yl)propyl]-5-methylpyrazole-3-carboxylic acid

C13H16N4O4 — CID 169408616

IUPAC1-[3-(3-carboxy-5-methylpyrazol-1-yl)propyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1CCCn1nc(C(=O)O)cc1C
InChIInChI=1S/C13H16N4O4/c1-8-6-10(12(18)19)14-16(8)4-3-5-17-9(2)7-11(15-17)13(20)21/h6-7H,3-5H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyQNFBIHLABZTNEE-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.18
Rot. Bonds6

About 1-[3-(3-carboxy-5-methylpyrazol-1-yl)propyl]-5-methylpyrazole-3-carboxylic acid

1-[3-(3-carboxy-5-methylpyrazol-1-yl)propyl]-5-methylpyrazole-3-carboxylic acid (PubChem CID 169408616) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 1-[3-(3-carboxy-5-methylpyrazol-1-yl)propyl]-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-carboxy-5-methylpyrazol-1-yl)propyl]-5-methylpyrazole-3-carboxylic acid
PubChem CID169408616
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name1-[3-(3-carboxy-5-methylpyrazol-1-yl)propyl]-5-methylpyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)nn1CCCn1nc(C(=O)O)cc1C
InChIInChI=1S/C13H16N4O4/c1-8-6-10(12(18)19)14-16(8)4-3-5-17-9(2)7-11(15-17)13(20)21/h6-7H,3-5H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyQNFBIHLABZTNEE-UHFFFAOYSA-N
XLogP1.18
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-carboxy-5-methylpyrazol-1-yl)propyl]-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-(3-carboxy-5-methylpyrazol-1-yl)propyl]-5-methylpyrazole-3-carboxylic acid (CID 169408616) is 1-[3-(3-carboxy-5-methylpyrazol-1-yl)propyl]-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-(3-carboxy-5-methylpyrazol-1-yl)propyl]-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-(3-carboxy-5-methylpyrazol-1-yl)propyl]-5-methylpyrazole-3-carboxylic acid is Cc1cc(C(=O)O)nn1CCCn1nc(C(=O)O)cc1C.
What is the InChIKey of 1-[3-(3-carboxy-5-methylpyrazol-1-yl)propyl]-5-methylpyrazole-3-carboxylic acid?
The InChIKey is QNFBIHLABZTNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-8-6-10(12(18)19)14-16(8)4-3-5-17-9(2)7-11(15-17)13(20)21/h6-7H,3-5H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 1-[3-(3-carboxy-5-methylpyrazol-1-yl)propyl]-5-methylpyrazole-3-carboxylic acid?
1-[3-(3-carboxy-5-methylpyrazol-1-yl)propyl]-5-methylpyrazole-3-carboxylic acid has a molecular weight of 292.30 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-carboxy-5-methylpyrazol-1-yl)propyl]-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 169408616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).