ethyl 1-[4-(dimethylamino)phenyl]-4-hydroxypyrazole-3-carboxylate

C14H17N3O3 — CID 118737767

IUPACethyl 1-[4-(dimethylamino)phenyl]-4-hydroxypyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(N(C)C)cc2)cc1O
InChIInChI=1S/C14H17N3O3/c1-4-20-14(19)13-12(18)9-17(15-13)11-7-5-10(6-8-11)16(2)3/h5-9,18H,4H2,1-3H3
InChIKeyKBIROOBWIGLOBS-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.82
Rot. Bonds4

About ethyl 1-[4-(dimethylamino)phenyl]-4-hydroxypyrazole-3-carboxylate

ethyl 1-[4-(dimethylamino)phenyl]-4-hydroxypyrazole-3-carboxylate (PubChem CID 118737767) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is ethyl 1-[4-(dimethylamino)phenyl]-4-hydroxypyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(dimethylamino)phenyl]-4-hydroxypyrazole-3-carboxylate
PubChem CID118737767
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Nameethyl 1-[4-(dimethylamino)phenyl]-4-hydroxypyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(N(C)C)cc2)cc1O
InChIInChI=1S/C14H17N3O3/c1-4-20-14(19)13-12(18)9-17(15-13)11-7-5-10(6-8-11)16(2)3/h5-9,18H,4H2,1-3H3
InChIKeyKBIROOBWIGLOBS-UHFFFAOYSA-N
XLogP1.82
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(dimethylamino)phenyl]-4-hydroxypyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[4-(dimethylamino)phenyl]-4-hydroxypyrazole-3-carboxylate (CID 118737767) is ethyl 1-[4-(dimethylamino)phenyl]-4-hydroxypyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-(dimethylamino)phenyl]-4-hydroxypyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[4-(dimethylamino)phenyl]-4-hydroxypyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(N(C)C)cc2)cc1O.
What is the InChIKey of ethyl 1-[4-(dimethylamino)phenyl]-4-hydroxypyrazole-3-carboxylate?
The InChIKey is KBIROOBWIGLOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-4-20-14(19)13-12(18)9-17(15-13)11-7-5-10(6-8-11)16(2)3/h5-9,18H,4H2,1-3H3.
What are the key properties of ethyl 1-[4-(dimethylamino)phenyl]-4-hydroxypyrazole-3-carboxylate?
ethyl 1-[4-(dimethylamino)phenyl]-4-hydroxypyrazole-3-carboxylate has a molecular weight of 275.31 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(dimethylamino)phenyl]-4-hydroxypyrazole-3-carboxylate is sourced from PubChem (CID 118737767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).