4-[(2,6-dichlorobenzoyl)amino]-N-[3-[[(E)-4-[iodo(methyl)amino]but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide

C22H19Cl2IN6O3 — CID 153382603

IUPAC4-[(2,6-dichlorobenzoyl)amino]-N-[3-[[(E)-4-[iodo(methyl)amino]but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide
SMILESCN(I)C/C=C/C(=O)Nc1cccc(NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C22H19Cl2IN6O3/c1-31(25)10-4-9-18(32)27-13-5-2-6-14(11-13)28-22(34)20-17(12-26-30-20)29-21(33)19-15(23)7-3-8-16(19)24/h2-9,11-12H,10H2,1H3,(H,26,30)(H,27,32)(H,28,34)(H,29,33)/b9-4+
InChIKeyUWSSHYQVVRKHHQ-RUDMXATFSA-N
MW613.24 g/mol
LogP5.00
Rot. Bonds8

About 4-[(2,6-dichlorobenzoyl)amino]-N-[3-[[(E)-4-[iodo(methyl)amino]but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide

4-[(2,6-dichlorobenzoyl)amino]-N-[3-[[(E)-4-[iodo(methyl)amino]but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 153382603) has the molecular formula C22H19Cl2IN6O3 and a molecular weight of 613.24 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-N-[3-[[(E)-4-[iodo(methyl)amino]but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[(2,6-dichlorobenzoyl)amino]-N-[3-[[(E)-4-[iodo(methyl)amino]but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide
PubChem CID153382603
Molecular FormulaC22H19Cl2IN6O3
Molecular Weight613.24 g/mol
Exact Mass611.99
IUPAC Name4-[(2,6-dichlorobenzoyl)amino]-N-[3-[[(E)-4-[iodo(methyl)amino]but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide
SMILESCN(I)C/C=C/C(=O)Nc1cccc(NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C22H19Cl2IN6O3/c1-31(25)10-4-9-18(32)27-13-5-2-6-14(11-13)28-22(34)20-17(12-26-30-20)29-21(33)19-15(23)7-3-8-16(19)24/h2-9,11-12H,10H2,1H3,(H,26,30)(H,27,32)(H,28,34)(H,29,33)/b9-4+
InChIKeyUWSSHYQVVRKHHQ-RUDMXATFSA-N
XLogP5.00
TPSA119.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.24
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[3-[[(E)-4-[iodo(methyl)amino]but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[3-[[(E)-4-[iodo(methyl)amino]but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide (CID 153382603) is 4-[(2,6-dichlorobenzoyl)amino]-N-[3-[[(E)-4-[iodo(methyl)amino]but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-[(2,6-dichlorobenzoyl)amino]-N-[3-[[(E)-4-[iodo(methyl)amino]but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-[(2,6-dichlorobenzoyl)amino]-N-[3-[[(E)-4-[iodo(methyl)amino]but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide is CN(I)C/C=C/C(=O)Nc1cccc(NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)c1.
What is the InChIKey of 4-[(2,6-dichlorobenzoyl)amino]-N-[3-[[(E)-4-[iodo(methyl)amino]but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is UWSSHYQVVRKHHQ-RUDMXATFSA-N. The full InChI is InChI=1S/C22H19Cl2IN6O3/c1-31(25)10-4-9-18(32)27-13-5-2-6-14(11-13)28-22(34)20-17(12-26-30-20)29-21(33)19-15(23)7-3-8-16(19)24/h2-9,11-12H,10H2,1H3,(H,26,30)(H,27,32)(H,28,34)(H,29,33)/b9-4+.
What are the key properties of 4-[(2,6-dichlorobenzoyl)amino]-N-[3-[[(E)-4-[iodo(methyl)amino]but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide?
4-[(2,6-dichlorobenzoyl)amino]-N-[3-[[(E)-4-[iodo(methyl)amino]but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 613.24 g/mol, XLogP of 5.00, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorobenzoyl)amino]-N-[3-[[(E)-4-[iodo(methyl)amino]but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 153382603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).