2-[5-amino-3-(1-cyclopropylethylamino)-4-methoxycarbonylpyrazol-1-yl]acetic acid

C12H18N4O4 — CID 102809099

IUPAC2-[5-amino-3-(1-cyclopropylethylamino)-4-methoxycarbonylpyrazol-1-yl]acetic acid
SMILESCOC(=O)c1c(NC(C)C2CC2)nn(CC(=O)O)c1N
InChIInChI=1S/C12H18N4O4/c1-6(7-3-4-7)14-11-9(12(19)20-2)10(13)16(15-11)5-8(17)18/h6-7H,3-5,13H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyIPWANXMBXLJKJN-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.55
Rot. Bonds6

About 2-[5-amino-3-(1-cyclopropylethylamino)-4-methoxycarbonylpyrazol-1-yl]acetic acid

2-[5-amino-3-(1-cyclopropylethylamino)-4-methoxycarbonylpyrazol-1-yl]acetic acid (PubChem CID 102809099) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[5-amino-3-(1-cyclopropylethylamino)-4-methoxycarbonylpyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-amino-3-(1-cyclopropylethylamino)-4-methoxycarbonylpyrazol-1-yl]acetic acid
PubChem CID102809099
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name2-[5-amino-3-(1-cyclopropylethylamino)-4-methoxycarbonylpyrazol-1-yl]acetic acid
SMILESCOC(=O)c1c(NC(C)C2CC2)nn(CC(=O)O)c1N
InChIInChI=1S/C12H18N4O4/c1-6(7-3-4-7)14-11-9(12(19)20-2)10(13)16(15-11)5-8(17)18/h6-7H,3-5,13H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyIPWANXMBXLJKJN-UHFFFAOYSA-N
XLogP0.55
TPSA119.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-amino-1-butyl-3-(1-cyclopropylethylamino)pyrazole-4-carboxylate
CID 102808792
dimethyl 3-amino-5-(1-cyclopropylethylamino)thiophene-2,4-dicarboxylate
CID 103427567
methyl 5-amino-6-(1-cyclopropylethylamino)pyridine-2-carboxylate
CID 114405484
methyl 5-amino-1-butyl-3-(oxan-4-ylamino)pyrazole-4-carboxylate
CID 102808783
2-[5-amino-3-(1-cyclopropylethylamino)-4-methylsulfonylpyrazol-1-yl]ethanol
CID 102825419
methyl 5-amino-1-ethyl-3-(piperidin-4-ylamino)pyrazole-4-carboxylate
CID 102808675
methyl 5-amino-3-(cyclopropylamino)-1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate
CID 102808980
methyl 5-amino-3-(cyclobutylamino)-1-[2-(dimethylamino)ethyl]pyrazole-4-carboxylate
CID 102808982
methyl 5-acetyl-4-amino-2-(1-cyclopropylethylamino)thiophene-3-carboxylate
CID 103427566
methyl 5-amino-1-(2-methylpropyl)-3-(3,3,3-trifluoropropylamino)pyrazole-4-carboxylate
CID 102808444
methyl 2-(1-cyclopropylethylamino)pyridine-3-carboxylate
CID 60722799
methyl 3-amino-4-carbamoyl-5-(1-cyclopropylethylamino)thiophene-2-carboxylate
CID 103427604

Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-3-(1-cyclopropylethylamino)-4-methoxycarbonylpyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-amino-3-(1-cyclopropylethylamino)-4-methoxycarbonylpyrazol-1-yl]acetic acid (CID 102809099) is 2-[5-amino-3-(1-cyclopropylethylamino)-4-methoxycarbonylpyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-amino-3-(1-cyclopropylethylamino)-4-methoxycarbonylpyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-amino-3-(1-cyclopropylethylamino)-4-methoxycarbonylpyrazol-1-yl]acetic acid is COC(=O)c1c(NC(C)C2CC2)nn(CC(=O)O)c1N.
What is the InChIKey of 2-[5-amino-3-(1-cyclopropylethylamino)-4-methoxycarbonylpyrazol-1-yl]acetic acid?
The InChIKey is IPWANXMBXLJKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-6(7-3-4-7)14-11-9(12(19)20-2)10(13)16(15-11)5-8(17)18/h6-7H,3-5,13H2,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 2-[5-amino-3-(1-cyclopropylethylamino)-4-methoxycarbonylpyrazol-1-yl]acetic acid?
2-[5-amino-3-(1-cyclopropylethylamino)-4-methoxycarbonylpyrazol-1-yl]acetic acid has a molecular weight of 282.30 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-3-(1-cyclopropylethylamino)-4-methoxycarbonylpyrazol-1-yl]acetic acid is sourced from PubChem (CID 102809099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).