1-cyclopropylpyrazole-4-carboxylic acid;methyl 2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoate

C17H23N3O5 — CID 159890158

IUPAC1-cyclopropylpyrazole-4-carboxylic acid;methyl 2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoate
SMILESCOC(=O)C(=CN(C)C)C(=O)C1CC1.O=C(O)c1cnn(C2CC2)c1
InChIInChI=1S/C10H15NO3.C7H8N2O2/c1-11(2)6-8(10(13)14-3)9(12)7-4-5-7;10-7(11)5-3-8-9(4-5)6-1-2-6/h6-7H,4-5H2,1-3H3;3-4,6H,1-2H2,(H,10,11)
InChIKeyNUQNROFKLBOMLV-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.50
Rot. Bonds6

About 1-cyclopropylpyrazole-4-carboxylic acid;methyl 2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoate

1-cyclopropylpyrazole-4-carboxylic acid;methyl 2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoate (PubChem CID 159890158) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-cyclopropylpyrazole-4-carboxylic acid;methyl 2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Name1-cyclopropylpyrazole-4-carboxylic acid;methyl 2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoate
PubChem CID159890158
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name1-cyclopropylpyrazole-4-carboxylic acid;methyl 2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoate
SMILESCOC(=O)C(=CN(C)C)C(=O)C1CC1.O=C(O)c1cnn(C2CC2)c1
InChIInChI=1S/C10H15NO3.C7H8N2O2/c1-11(2)6-8(10(13)14-3)9(12)7-4-5-7;10-7(11)5-3-8-9(4-5)6-1-2-6/h6-7H,4-5H2,1-3H3;3-4,6H,1-2H2,(H,10,11)
InChIKeyNUQNROFKLBOMLV-UHFFFAOYSA-N
XLogP1.50
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylpyrazole-4-carboxylic acid;methyl 2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoate?
The IUPAC name of 1-cyclopropylpyrazole-4-carboxylic acid;methyl 2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoate (CID 159890158) is 1-cyclopropylpyrazole-4-carboxylic acid;methyl 2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for 1-cyclopropylpyrazole-4-carboxylic acid;methyl 2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for 1-cyclopropylpyrazole-4-carboxylic acid;methyl 2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoate is COC(=O)C(=CN(C)C)C(=O)C1CC1.O=C(O)c1cnn(C2CC2)c1.
What is the InChIKey of 1-cyclopropylpyrazole-4-carboxylic acid;methyl 2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoate?
The InChIKey is NUQNROFKLBOMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3.C7H8N2O2/c1-11(2)6-8(10(13)14-3)9(12)7-4-5-7;10-7(11)5-3-8-9(4-5)6-1-2-6/h6-7H,4-5H2,1-3H3;3-4,6H,1-2H2,(H,10,11).
What are the key properties of 1-cyclopropylpyrazole-4-carboxylic acid;methyl 2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoate?
1-cyclopropylpyrazole-4-carboxylic acid;methyl 2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoate has a molecular weight of 349.39 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylpyrazole-4-carboxylic acid;methyl 2-(cyclopropanecarbonyl)-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 159890158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).