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

C23H23ClN6O2S — CID 18728012

IUPACN-(4-chlorophenyl)-1-methyl-5-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1)N1CCSCC1
InChIInChI=1S/C23H23ClN6O2S/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-
InChIKeyRNGIIZUVPKXIFU-QQTULTPQSA-N
MW483.00 g/mol
LogP3.95
Rot. Bonds5

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

N-(4-chlorophenyl)-1-methyl-5-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide (PubChem CID 18728012) has the molecular formula C23H23ClN6O2S and a molecular weight of 483.00 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-methyl-5-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-methyl-5-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide
PubChem CID18728012
Molecular FormulaC23H23ClN6O2S
Molecular Weight483.00 g/mol
Exact Mass482.13
IUPAC NameN-(4-chlorophenyl)-1-methyl-5-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1)N1CCSCC1
InChIInChI=1S/C23H23ClN6O2S/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-
InChIKeyRNGIIZUVPKXIFU-QQTULTPQSA-N
XLogP3.95
TPSA103.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.00
LogP ≤ 53.95
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-(thiomorpholine-4-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-1-methyl-5-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide (CID 18728012) is N-(4-chlorophenyl)-1-methyl-5-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-1-methyl-5-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-1-methyl-5-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide is [H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3)cnn2C)cc1)N1CCSCC1.
What is the InChIKey of N-(4-chlorophenyl)-1-methyl-5-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide?
The InChIKey is RNGIIZUVPKXIFU-QQTULTPQSA-N. The full InChI is InChI=1S/C23H23ClN6O2S/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-(thiomorpholine-4-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide?
N-(4-chlorophenyl)-1-methyl-5-[[4-(thiomorpholine-4-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide has a molecular weight of 483.00 g/mol, XLogP of 3.95, 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-(thiomorpholine-4-carboximidoyl)benzoyl]amino]pyrazole-4-carboxamide is sourced from PubChem (CID 18728012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).