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

C23H23ClN6O3 — CID 18728007

IUPACN-(4-chlorophenyl)-1-methyl-5-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1)N1CCOCC1
InChIInChI=1S/C23H23ClN6O3/c1-29-21(19(14-26-29)23(32)27-18-8-6-17(24)7-9-18)28-22(31)16-4-2-15(3-5-16)20(25)30-10-12-33-13-11-30/h2-9,14,25H,10-13H2,1H3,(H,27,32)(H,28,31)/b25-20-
InChIKeyIZSQPAUJSJJWHO-QQTULTPQSA-N
MW466.93 g/mol
LogP3.24
Rot. Bonds5

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

N-(4-chlorophenyl)-1-methyl-5-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide (PubChem CID 18728007) has the molecular formula C23H23ClN6O3 and a molecular weight of 466.93 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-methyl-5-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-methyl-5-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide
PubChem CID18728007
Molecular FormulaC23H23ClN6O3
Molecular Weight466.93 g/mol
Exact Mass466.15
IUPAC NameN-(4-chlorophenyl)-1-methyl-5-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1)N1CCOCC1
InChIInChI=1S/C23H23ClN6O3/c1-29-21(19(14-26-29)23(32)27-18-8-6-17(24)7-9-18)28-22(31)16-4-2-15(3-5-16)20(25)30-10-12-33-13-11-30/h2-9,14,25H,10-13H2,1H3,(H,27,32)(H,28,31)/b25-20-
InChIKeyIZSQPAUJSJJWHO-QQTULTPQSA-N
XLogP3.24
TPSA112.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 53.24
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-(morpholine-4-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-1-methyl-5-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide (CID 18728007) is N-(4-chlorophenyl)-1-methyl-5-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-1-methyl-5-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-1-methyl-5-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide is [H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1)N1CCOCC1.
What is the InChIKey of N-(4-chlorophenyl)-1-methyl-5-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide?
The InChIKey is IZSQPAUJSJJWHO-QQTULTPQSA-N. The full InChI is InChI=1S/C23H23ClN6O3/c1-29-21(19(14-26-29)23(32)27-18-8-6-17(24)7-9-18)28-22(31)16-4-2-15(3-5-16)20(25)30-10-12-33-13-11-30/h2-9,14,25H,10-13H2,1H3,(H,27,32)(H,28,31)/b25-20-.
What are the key properties of N-(4-chlorophenyl)-1-methyl-5-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide?
N-(4-chlorophenyl)-1-methyl-5-[[4-(morpholine-4-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide has a molecular weight of 466.93 g/mol, XLogP of 3.24, 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-(morpholine-4-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide is sourced from PubChem (CID 18728007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).