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

C24H24Cl2N6O3 — CID 151732622

IUPAC4-[(2,6-dichlorobenzoyl)amino]-N-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]-1H-pyrazole-5-carboxamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(CNC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C24H24Cl2N6O3/c1-32(2)12-4-7-20(33)29-16-10-8-15(9-11-16)13-27-24(35)22-19(14-28-31-22)30-23(34)21-17(25)5-3-6-18(21)26/h3-11,14H,12-13H2,1-2H3,(H,27,35)(H,28,31)(H,29,33)(H,30,34)/b7-4+
InChIKeyRKWGLUFSAMFDLN-QPJJXVBHSA-N
MW515.40 g/mol
LogP3.96
Rot. Bonds9

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

4-[(2,6-dichlorobenzoyl)amino]-N-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]-1H-pyrazole-5-carboxamide (PubChem CID 151732622) has the molecular formula C24H24Cl2N6O3 and a molecular weight of 515.40 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-N-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[(2,6-dichlorobenzoyl)amino]-N-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]-1H-pyrazole-5-carboxamide
PubChem CID151732622
Molecular FormulaC24H24Cl2N6O3
Molecular Weight515.40 g/mol
Exact Mass514.13
IUPAC Name4-[(2,6-dichlorobenzoyl)amino]-N-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]-1H-pyrazole-5-carboxamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(CNC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C24H24Cl2N6O3/c1-32(2)12-4-7-20(33)29-16-10-8-15(9-11-16)13-27-24(35)22-19(14-28-31-22)30-23(34)21-17(25)5-3-6-18(21)26/h3-11,14H,12-13H2,1-2H3,(H,27,35)(H,28,31)(H,29,33)(H,30,34)/b7-4+
InChIKeyRKWGLUFSAMFDLN-QPJJXVBHSA-N
XLogP3.96
TPSA119.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.40
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155519950
4-[(2,6-dichlorobenzoyl)amino]-N-[3-[[(E)-4-[iodo(methyl)amino]but-2-enoyl]amino]phenyl]-1H-pyrazole-5-carboxamide
CID 153382603
4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-1H-pyrazole-3-carboxamide
CID 152631606
2,6-dichloro-N-[5-[1-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]amino]ethenyl]-1H-pyrazol-4-yl]benzamide
CID 158583853
4-[(2,6-dichlorobenzoyl)amino]-N-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155559719
4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155562110
4-[(2,6-dichlorobenzoyl)amino]-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]-2-methylphenyl]-1H-pyrazole-3-carboxamide
CID 151563525
4-[(2,6-dichlorobenzoyl)amino]-N-[(3R)-1-[3-[[(E)-5-(dimethylamino)pent-2-enoyl]amino]phenyl]pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155545447
N-[3-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-1-imino-4-oxobut-2-en-2-yl]-2,6-dichlorobenzamide
CID 157374982
4-[(2,6-dichlorobenzoyl)amino]-N-[1-[2-(dimethylamino)ethylsulfonyl]piperidin-4-yl]-1H-pyrazole-5-carboxamide
CID 59862673
4-(dimethylamino)-N-phenylbut-2-enamide
CID 72514761
4-[(2,6-dichlorobenzoyl)amino]-N-[3-[[4-(prop-2-enoylamino)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155552243

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]-1H-pyrazole-5-carboxamide (CID 151732622) is 4-[(2,6-dichlorobenzoyl)amino]-N-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-[(2,6-dichlorobenzoyl)amino]-N-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-[(2,6-dichlorobenzoyl)amino]-N-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]-1H-pyrazole-5-carboxamide is CN(C)C/C=C/C(=O)Nc1ccc(CNC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)cc1.
What is the InChIKey of 4-[(2,6-dichlorobenzoyl)amino]-N-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is RKWGLUFSAMFDLN-QPJJXVBHSA-N. The full InChI is InChI=1S/C24H24Cl2N6O3/c1-32(2)12-4-7-20(33)29-16-10-8-15(9-11-16)13-27-24(35)22-19(14-28-31-22)30-23(34)21-17(25)5-3-6-18(21)26/h3-11,14H,12-13H2,1-2H3,(H,27,35)(H,28,31)(H,29,33)(H,30,34)/b7-4+.
What are the key properties of 4-[(2,6-dichlorobenzoyl)amino]-N-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]-1H-pyrazole-5-carboxamide?
4-[(2,6-dichlorobenzoyl)amino]-N-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 515.40 g/mol, XLogP of 3.96, 9 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-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 151732622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).