(Z)-3-[1-(3-amino-3-oxopropyl)-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate

C16H12ClN4O3- — CID 2125381

IUPAC(Z)-3-[1-(3-amino-3-oxopropyl)-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
SMILESN#C/C(=C/c1cn(CCC(N)=O)nc1-c1cccc(Cl)c1)C(=O)[O-]
InChIInChI=1S/C16H13ClN4O3/c17-13-3-1-2-10(7-13)15-12(6-11(8-18)16(23)24)9-21(20-15)5-4-14(19)22/h1-3,6-7,9H,4-5H2,(H2,19,22)(H,23,24)/p-1/b11-6-
InChIKeyJXAJFCPFMYAKST-WDZFZDKYSA-M
MW343.75 g/mol
LogP0.74
Rot. Bonds6

About (Z)-3-[1-(3-amino-3-oxopropyl)-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate

(Z)-3-[1-(3-amino-3-oxopropyl)-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate (PubChem CID 2125381) has the molecular formula C16H12ClN4O3- and a molecular weight of 343.75 g/mol. Its IUPAC name is (Z)-3-[1-(3-amino-3-oxopropyl)-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name(Z)-3-[1-(3-amino-3-oxopropyl)-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
PubChem CID2125381
Molecular FormulaC16H12ClN4O3-
Molecular Weight343.75 g/mol
Exact Mass343.06
IUPAC Name(Z)-3-[1-(3-amino-3-oxopropyl)-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
SMILESN#C/C(=C/c1cn(CCC(N)=O)nc1-c1cccc(Cl)c1)C(=O)[O-]
InChIInChI=1S/C16H13ClN4O3/c17-13-3-1-2-10(7-13)15-12(6-11(8-18)16(23)24)9-21(20-15)5-4-14(19)22/h1-3,6-7,9H,4-5H2,(H2,19,22)(H,23,24)/p-1/b11-6-
InChIKeyJXAJFCPFMYAKST-WDZFZDKYSA-M
XLogP0.74
TPSA124.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.75
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(3-chlorophenyl)pyrazol-1-yl]propanoic acid
CID 2389841
(Z)-3-[1-(3-amino-3-oxopropyl)-3-(4-bromophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 2513411
(E)-3-[1-(3-amino-3-oxopropyl)-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 2513247
3-[3-(3-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid
CID 2389793
3-[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(4-chlorophenyl)pyrazol-1-yl]propanoic acid
CID 7165581
3-[3-(4-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoate
CID 2389783
3-[3-(3-bromophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoate
CID 2389751
(E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 9340835
methyl (E)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 28748473
methyl (Z)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 17373661
3-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanoic acid
CID 2389804
3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate
CID 7041409

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(3-amino-3-oxopropyl)-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate?
The IUPAC name of (Z)-3-[1-(3-amino-3-oxopropyl)-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate (CID 2125381) is (Z)-3-[1-(3-amino-3-oxopropyl)-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for (Z)-3-[1-(3-amino-3-oxopropyl)-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for (Z)-3-[1-(3-amino-3-oxopropyl)-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate is N#C/C(=C/c1cn(CCC(N)=O)nc1-c1cccc(Cl)c1)C(=O)[O-].
What is the InChIKey of (Z)-3-[1-(3-amino-3-oxopropyl)-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate?
The InChIKey is JXAJFCPFMYAKST-WDZFZDKYSA-M. The full InChI is InChI=1S/C16H13ClN4O3/c17-13-3-1-2-10(7-13)15-12(6-11(8-18)16(23)24)9-21(20-15)5-4-14(19)22/h1-3,6-7,9H,4-5H2,(H2,19,22)(H,23,24)/p-1/b11-6-.
What are the key properties of (Z)-3-[1-(3-amino-3-oxopropyl)-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate?
(Z)-3-[1-(3-amino-3-oxopropyl)-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate has a molecular weight of 343.75 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(3-amino-3-oxopropyl)-3-(3-chlorophenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 2125381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).