N-(4-chloro-2-fluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide

C21H20ClFN6O2 — CID 18728000

IUPACN-(4-chloro-2-fluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3F)cnn2C)cc1)N(C)C
InChIInChI=1S/C21H20ClFN6O2/c1-28(2)18(24)12-4-6-13(7-5-12)20(30)27-19-15(11-25-29(19)3)21(31)26-17-9-8-14(22)10-16(17)23/h4-11,24H,1-3H3,(H,26,31)(H,27,30)/b24-18-
InChIKeyOLJHLFALPSCDJF-MOHJPFBDSA-N
MW442.88 g/mol
LogP3.60
Rot. Bonds5

About N-(4-chloro-2-fluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide

N-(4-chloro-2-fluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide (PubChem CID 18728000) has the molecular formula C21H20ClFN6O2 and a molecular weight of 442.88 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide
PubChem CID18728000
Molecular FormulaC21H20ClFN6O2
Molecular Weight442.88 g/mol
Exact Mass442.13
IUPAC NameN-(4-chloro-2-fluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3F)cnn2C)cc1)N(C)C
InChIInChI=1S/C21H20ClFN6O2/c1-28(2)18(24)12-4-6-13(7-5-12)20(30)27-19-15(11-25-29(19)3)21(31)26-17-9-8-14(22)10-16(17)23/h4-11,24H,1-3H3,(H,26,31)(H,27,30)/b24-18-
InChIKeyOLJHLFALPSCDJF-MOHJPFBDSA-N
XLogP3.60
TPSA103.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-chloro-2-fluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide (CID 18728000) is N-(4-chloro-2-fluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide is [H]/N=C(/c1ccc(C(=O)Nc2c(C(=O)Nc3ccc(Cl)cc3F)cnn2C)cc1)N(C)C.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide?
The InChIKey is OLJHLFALPSCDJF-MOHJPFBDSA-N. The full InChI is InChI=1S/C21H20ClFN6O2/c1-28(2)18(24)12-4-6-13(7-5-12)20(30)27-19-15(11-25-29(19)3)21(31)26-17-9-8-14(22)10-16(17)23/h4-11,24H,1-3H3,(H,26,31)(H,27,30)/b24-18-.
What are the key properties of N-(4-chloro-2-fluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide?
N-(4-chloro-2-fluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide has a molecular weight of 442.88 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-5-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 18728000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).