methyl 4-amino-3-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazole-5-carboxylate

C10H13N3O3 — CID 167439336

IUPACmethyl 4-amino-3-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]nc(C2=CCOCC2)c1N
InChIInChI=1S/C10H13N3O3/c1-15-10(14)9-7(11)8(12-13-9)6-2-4-16-5-3-6/h2H,3-5,11H2,1H3,(H,12,13)
InChIKeyGXPJNGWLRDSXGD-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.58
Rot. Bonds2

About methyl 4-amino-3-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazole-5-carboxylate

methyl 4-amino-3-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazole-5-carboxylate (PubChem CID 167439336) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is methyl 4-amino-3-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazole-5-carboxylate
PubChem CID167439336
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Namemethyl 4-amino-3-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]nc(C2=CCOCC2)c1N
InChIInChI=1S/C10H13N3O3/c1-15-10(14)9-7(11)8(12-13-9)6-2-4-16-5-3-6/h2H,3-5,11H2,1H3,(H,12,13)
InChIKeyGXPJNGWLRDSXGD-UHFFFAOYSA-N
XLogP0.58
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 4-amino-3-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazole-5-carboxylate (CID 167439336) is methyl 4-amino-3-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-amino-3-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-amino-3-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazole-5-carboxylate is COC(=O)c1[nH]nc(C2=CCOCC2)c1N.
What is the InChIKey of methyl 4-amino-3-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazole-5-carboxylate?
The InChIKey is GXPJNGWLRDSXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3/c1-15-10(14)9-7(11)8(12-13-9)6-2-4-16-5-3-6/h2H,3-5,11H2,1H3,(H,12,13).
What are the key properties of methyl 4-amino-3-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazole-5-carboxylate?
methyl 4-amino-3-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazole-5-carboxylate has a molecular weight of 223.23 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 167439336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).