1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-(3-cyanopyrazin-2-yl)piperazine-2-carboxamide

C19H17ClN6O2 — CID 58826354

IUPAC1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-(3-cyanopyrazin-2-yl)piperazine-2-carboxamide
SMILESN#Cc1nccnc1N1CCN(C(=O)/C=C/c2cccc(Cl)c2)C(C(N)=O)C1
InChIInChI=1S/C19H17ClN6O2/c20-14-3-1-2-13(10-14)4-5-17(27)26-9-8-25(12-16(26)18(22)28)19-15(11-21)23-6-7-24-19/h1-7,10,16H,8-9,12H2,(H2,22,28)/b5-4+
InChIKeyYBKYYKKOIGNZAB-SNAWJCMRSA-N
MW396.84 g/mol
LogP1.22
Rot. Bonds4

About 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-(3-cyanopyrazin-2-yl)piperazine-2-carboxamide

1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-(3-cyanopyrazin-2-yl)piperazine-2-carboxamide (PubChem CID 58826354) has the molecular formula C19H17ClN6O2 and a molecular weight of 396.84 g/mol. Its IUPAC name is 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-(3-cyanopyrazin-2-yl)piperazine-2-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-(3-cyanopyrazin-2-yl)piperazine-2-carboxamide
PubChem CID58826354
Molecular FormulaC19H17ClN6O2
Molecular Weight396.84 g/mol
Exact Mass396.11
IUPAC Name1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-(3-cyanopyrazin-2-yl)piperazine-2-carboxamide
SMILESN#Cc1nccnc1N1CCN(C(=O)/C=C/c2cccc(Cl)c2)C(C(N)=O)C1
InChIInChI=1S/C19H17ClN6O2/c20-14-3-1-2-13(10-14)4-5-17(27)26-9-8-25(12-16(26)18(22)28)19-15(11-21)23-6-7-24-19/h1-7,10,16H,8-9,12H2,(H2,22,28)/b5-4+
InChIKeyYBKYYKKOIGNZAB-SNAWJCMRSA-N
XLogP1.22
TPSA116.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-(3-cyanopyrazin-2-yl)piperazine-2-carboxamide?
The IUPAC name of 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-(3-cyanopyrazin-2-yl)piperazine-2-carboxamide (CID 58826354) is 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-(3-cyanopyrazin-2-yl)piperazine-2-carboxamide.
What is the SMILES notation for 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-(3-cyanopyrazin-2-yl)piperazine-2-carboxamide?
The canonical SMILES for 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-(3-cyanopyrazin-2-yl)piperazine-2-carboxamide is N#Cc1nccnc1N1CCN(C(=O)/C=C/c2cccc(Cl)c2)C(C(N)=O)C1.
What is the InChIKey of 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-(3-cyanopyrazin-2-yl)piperazine-2-carboxamide?
The InChIKey is YBKYYKKOIGNZAB-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H17ClN6O2/c20-14-3-1-2-13(10-14)4-5-17(27)26-9-8-25(12-16(26)18(22)28)19-15(11-21)23-6-7-24-19/h1-7,10,16H,8-9,12H2,(H2,22,28)/b5-4+.
What are the key properties of 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-(3-cyanopyrazin-2-yl)piperazine-2-carboxamide?
1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-(3-cyanopyrazin-2-yl)piperazine-2-carboxamide has a molecular weight of 396.84 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-(3-cyanopyrazin-2-yl)piperazine-2-carboxamide is sourced from PubChem (CID 58826354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).