N-(4-chlorophenyl)-1-methyl-5-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide

C24H26ClN7O2 — CID 18728006

IUPACN-(4-chlorophenyl)-1-methyl-5-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1)N1CCN(C)CC1
InChIInChI=1S/C24H26ClN7O2/c1-30-11-13-32(14-12-30)21(26)16-3-5-17(6-4-16)23(33)29-22-20(15-27-31(22)2)24(34)28-19-9-7-18(25)8-10-19/h3-10,15,26H,11-14H2,1-2H3,(H,28,34)(H,29,33)/b26-21-
InChIKeyJXADQKNAJNOIHV-QLYXXIJNSA-N
MW479.97 g/mol
LogP3.15
Rot. Bonds5

About N-(4-chlorophenyl)-1-methyl-5-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide

N-(4-chlorophenyl)-1-methyl-5-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide (PubChem CID 18728006) has the molecular formula C24H26ClN7O2 and a molecular weight of 479.97 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-methyl-5-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-methyl-5-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide
PubChem CID18728006
Molecular FormulaC24H26ClN7O2
Molecular Weight479.97 g/mol
Exact Mass479.18
IUPAC NameN-(4-chlorophenyl)-1-methyl-5-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1)N1CCN(C)CC1
InChIInChI=1S/C24H26ClN7O2/c1-30-11-13-32(14-12-30)21(26)16-3-5-17(6-4-16)23(33)29-22-20(15-27-31(22)2)24(34)28-19-9-7-18(25)8-10-19/h3-10,15,26H,11-14H2,1-2H3,(H,28,34)(H,29,33)/b26-21-
InChIKeyJXADQKNAJNOIHV-QLYXXIJNSA-N
XLogP3.15
TPSA106.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-methyl-5-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-1-methyl-5-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide (CID 18728006) is N-(4-chlorophenyl)-1-methyl-5-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-1-methyl-5-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-1-methyl-5-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide is [H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1)N1CCN(C)CC1.
What is the InChIKey of N-(4-chlorophenyl)-1-methyl-5-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide?
The InChIKey is JXADQKNAJNOIHV-QLYXXIJNSA-N. The full InChI is InChI=1S/C24H26ClN7O2/c1-30-11-13-32(14-12-30)21(26)16-3-5-17(6-4-16)23(33)29-22-20(15-27-31(22)2)24(34)28-19-9-7-18(25)8-10-19/h3-10,15,26H,11-14H2,1-2H3,(H,28,34)(H,29,33)/b26-21-.
What are the key properties of N-(4-chlorophenyl)-1-methyl-5-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide?
N-(4-chlorophenyl)-1-methyl-5-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide has a molecular weight of 479.97 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-methyl-5-[[4-(4-methylpiperazine-1-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide is sourced from PubChem (CID 18728006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).