(E)-3-[1-(3-amino-3-oxopropyl)-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate

C18H17N4O5- — CID 2513247

IUPAC(E)-3-[1-(3-amino-3-oxopropyl)-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
SMILESCOc1ccc(-c2nn(CCC(N)=O)cc2/C=C(\C#N)C(=O)[O-])cc1OC
InChIInChI=1S/C18H18N4O5/c1-26-14-4-3-11(8-15(14)27-2)17-13(7-12(9-19)18(24)25)10-22(21-17)6-5-16(20)23/h3-4,7-8,10H,5-6H2,1-2H3,(H2,20,23)(H,24,25)/p-1/b12-7+
InChIKeyJWTSCHAZXOZFLS-KPKJPENVSA-M
MW369.36 g/mol
LogP0.10
Rot. Bonds8

About (E)-3-[1-(3-amino-3-oxopropyl)-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate

(E)-3-[1-(3-amino-3-oxopropyl)-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate (PubChem CID 2513247) has the molecular formula C18H17N4O5- and a molecular weight of 369.36 g/mol. Its IUPAC name is (E)-3-[1-(3-amino-3-oxopropyl)-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name(E)-3-[1-(3-amino-3-oxopropyl)-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
PubChem CID2513247
Molecular FormulaC18H17N4O5-
Molecular Weight369.36 g/mol
Exact Mass369.12
IUPAC Name(E)-3-[1-(3-amino-3-oxopropyl)-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
SMILESCOc1ccc(-c2nn(CCC(N)=O)cc2/C=C(\C#N)C(=O)[O-])cc1OC
InChIInChI=1S/C18H18N4O5/c1-26-14-4-3-11(8-15(14)27-2)17-13(7-12(9-19)18(24)25)10-22(21-17)6-5-16(20)23/h3-4,7-8,10H,5-6H2,1-2H3,(H2,20,23)(H,24,25)/p-1/b12-7+
InChIKeyJWTSCHAZXOZFLS-KPKJPENVSA-M
XLogP0.10
TPSA143.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[1-(3-amino-3-oxopropyl)-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate with MolForge

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Related Compounds

3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate
CID 7041409
(Z)-3-[1-(3-amino-3-oxopropyl)-3-(4-bromophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 2513411
(Z)-3-[1-(3-amino-3-oxopropyl)-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 2125381
3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoate
CID 7041410
(Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2332925
3-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate
CID 4565903
3-[3-(4-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoate
CID 2389783
3-[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(4-chlorophenyl)pyrazol-1-yl]propanoic acid
CID 7165581
(E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 9340835
3-[3-(3-bromophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoate
CID 2389751
(E)-2-cyano-3-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid
CID 2512413
3-[4-(2,2-dicyanoethenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid
CID 2103957

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(3-amino-3-oxopropyl)-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate?
The IUPAC name of (E)-3-[1-(3-amino-3-oxopropyl)-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate (CID 2513247) is (E)-3-[1-(3-amino-3-oxopropyl)-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for (E)-3-[1-(3-amino-3-oxopropyl)-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for (E)-3-[1-(3-amino-3-oxopropyl)-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate is COc1ccc(-c2nn(CCC(N)=O)cc2/C=C(\C#N)C(=O)[O-])cc1OC.
What is the InChIKey of (E)-3-[1-(3-amino-3-oxopropyl)-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate?
The InChIKey is JWTSCHAZXOZFLS-KPKJPENVSA-M. The full InChI is InChI=1S/C18H18N4O5/c1-26-14-4-3-11(8-15(14)27-2)17-13(7-12(9-19)18(24)25)10-22(21-17)6-5-16(20)23/h3-4,7-8,10H,5-6H2,1-2H3,(H2,20,23)(H,24,25)/p-1/b12-7+.
What are the key properties of (E)-3-[1-(3-amino-3-oxopropyl)-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate?
(E)-3-[1-(3-amino-3-oxopropyl)-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate has a molecular weight of 369.36 g/mol, XLogP of 0.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(3-amino-3-oxopropyl)-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 2513247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).