5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid

C16H20N4O3 — CID 138028340

IUPAC5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
SMILESCCC(c1ccncc1)N(CC)C(=O)c1cc(C(=O)O)nn1C
InChIInChI=1S/C16H20N4O3/c1-4-13(11-6-8-17-9-7-11)20(5-2)15(21)14-10-12(16(22)23)18-19(14)3/h6-10,13H,4-5H2,1-3H3,(H,22,23)
InChIKeyNSUHIHKSLYZDPS-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.13
Rot. Bonds6

About 5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid

5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 138028340) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID138028340
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
SMILESCCC(c1ccncc1)N(CC)C(=O)c1cc(C(=O)O)nn1C
InChIInChI=1S/C16H20N4O3/c1-4-13(11-6-8-17-9-7-11)20(5-2)15(21)14-10-12(16(22)23)18-19(14)3/h6-10,13H,4-5H2,1-3H3,(H,22,23)
InChIKeyNSUHIHKSLYZDPS-UHFFFAOYSA-N
XLogP2.13
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid (CID 138028340) is 5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid is CCC(c1ccncc1)N(CC)C(=O)c1cc(C(=O)O)nn1C.
What is the InChIKey of 5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is NSUHIHKSLYZDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-4-13(11-6-8-17-9-7-11)20(5-2)15(21)14-10-12(16(22)23)18-19(14)3/h6-10,13H,4-5H2,1-3H3,(H,22,23).
What are the key properties of 5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid?
5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl(1-pyridin-4-ylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 138028340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).