2,6-dichloro-N-[5-[1-[(1-prop-2-enoylpiperidin-4-yl)amino]ethenyl]-1H-pyrazol-4-yl]benzamide

C20H21Cl2N5O2 — CID 158583852

IUPAC2,6-dichloro-N-[5-[1-[(1-prop-2-enoylpiperidin-4-yl)amino]ethenyl]-1H-pyrazol-4-yl]benzamide
SMILESC=CC(=O)N1CCC(NC(=C)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C20H21Cl2N5O2/c1-3-17(28)27-9-7-13(8-10-27)24-12(2)19-16(11-23-26-19)25-20(29)18-14(21)5-4-6-15(18)22/h3-6,11,13,24H,1-2,7-10H2,(H,23,26)(H,25,29)
InChIKeySHDVMBHUUXJIDD-UHFFFAOYSA-N
MW434.33 g/mol
LogP3.71
Rot. Bonds6

About 2,6-dichloro-N-[5-[1-[(1-prop-2-enoylpiperidin-4-yl)amino]ethenyl]-1H-pyrazol-4-yl]benzamide

2,6-dichloro-N-[5-[1-[(1-prop-2-enoylpiperidin-4-yl)amino]ethenyl]-1H-pyrazol-4-yl]benzamide (PubChem CID 158583852) has the molecular formula C20H21Cl2N5O2 and a molecular weight of 434.33 g/mol. Its IUPAC name is 2,6-dichloro-N-[5-[1-[(1-prop-2-enoylpiperidin-4-yl)amino]ethenyl]-1H-pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[5-[1-[(1-prop-2-enoylpiperidin-4-yl)amino]ethenyl]-1H-pyrazol-4-yl]benzamide
PubChem CID158583852
Molecular FormulaC20H21Cl2N5O2
Molecular Weight434.33 g/mol
Exact Mass433.11
IUPAC Name2,6-dichloro-N-[5-[1-[(1-prop-2-enoylpiperidin-4-yl)amino]ethenyl]-1H-pyrazol-4-yl]benzamide
SMILESC=CC(=O)N1CCC(NC(=C)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C20H21Cl2N5O2/c1-3-17(28)27-9-7-13(8-10-27)24-12(2)19-16(11-23-26-19)25-20(29)18-14(21)5-4-6-15(18)22/h3-6,11,13,24H,1-2,7-10H2,(H,23,26)(H,25,29)
InChIKeySHDVMBHUUXJIDD-UHFFFAOYSA-N
XLogP3.71
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2,6-dichloro-N-[5-[1-[(1-prop-2-enoylpiperidin-4-yl)amino]ethenyl]-1H-pyrazol-4-yl]benzamide?
The IUPAC name of 2,6-dichloro-N-[5-[1-[(1-prop-2-enoylpiperidin-4-yl)amino]ethenyl]-1H-pyrazol-4-yl]benzamide (CID 158583852) is 2,6-dichloro-N-[5-[1-[(1-prop-2-enoylpiperidin-4-yl)amino]ethenyl]-1H-pyrazol-4-yl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[5-[1-[(1-prop-2-enoylpiperidin-4-yl)amino]ethenyl]-1H-pyrazol-4-yl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[5-[1-[(1-prop-2-enoylpiperidin-4-yl)amino]ethenyl]-1H-pyrazol-4-yl]benzamide is C=CC(=O)N1CCC(NC(=C)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)CC1.
What is the InChIKey of 2,6-dichloro-N-[5-[1-[(1-prop-2-enoylpiperidin-4-yl)amino]ethenyl]-1H-pyrazol-4-yl]benzamide?
The InChIKey is SHDVMBHUUXJIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N5O2/c1-3-17(28)27-9-7-13(8-10-27)24-12(2)19-16(11-23-26-19)25-20(29)18-14(21)5-4-6-15(18)22/h3-6,11,13,24H,1-2,7-10H2,(H,23,26)(H,25,29).
What are the key properties of 2,6-dichloro-N-[5-[1-[(1-prop-2-enoylpiperidin-4-yl)amino]ethenyl]-1H-pyrazol-4-yl]benzamide?
2,6-dichloro-N-[5-[1-[(1-prop-2-enoylpiperidin-4-yl)amino]ethenyl]-1H-pyrazol-4-yl]benzamide has a molecular weight of 434.33 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[5-[1-[(1-prop-2-enoylpiperidin-4-yl)amino]ethenyl]-1H-pyrazol-4-yl]benzamide is sourced from PubChem (CID 158583852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).