2-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-5-methylpyrazole-3-carboxamide

C24H21ClFN5O — CID 10389039

IUPAC2-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-5-methylpyrazole-3-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2cc(C)nn2-c2ccc3cc(Cl)ccc3c2)c(F)c1)N(C)C
InChIInChI=1S/C24H21ClFN5O/c1-14-10-22(24(32)28-21-9-6-17(13-20(21)26)23(27)30(2)3)31(29-14)19-8-5-15-11-18(25)7-4-16(15)12-19/h4-13,27H,1-3H3,(H,28,32)/b27-23-
InChIKeyMMSOCXBFSNEWLT-VYIQYICTSA-N
MW449.92 g/mol
LogP5.27
Rot. Bonds4

About 2-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-5-methylpyrazole-3-carboxamide

2-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 10389039) has the molecular formula C24H21ClFN5O and a molecular weight of 449.92 g/mol. Its IUPAC name is 2-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name2-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-5-methylpyrazole-3-carboxamide
PubChem CID10389039
Molecular FormulaC24H21ClFN5O
Molecular Weight449.92 g/mol
Exact Mass449.14
IUPAC Name2-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-5-methylpyrazole-3-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2cc(C)nn2-c2ccc3cc(Cl)ccc3c2)c(F)c1)N(C)C
InChIInChI=1S/C24H21ClFN5O/c1-14-10-22(24(32)28-21-9-6-17(13-20(21)26)23(27)30(2)3)31(29-14)19-8-5-15-11-18(25)7-4-16(15)12-19/h4-13,27H,1-3H3,(H,28,32)/b27-23-
InChIKeyMMSOCXBFSNEWLT-VYIQYICTSA-N
XLogP5.27
TPSA74.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.92
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 2-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-5-methylpyrazole-3-carboxamide (CID 10389039) is 2-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 2-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 2-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-5-methylpyrazole-3-carboxamide is [H]/N=C(/c1ccc(NC(=O)c2cc(C)nn2-c2ccc3cc(Cl)ccc3c2)c(F)c1)N(C)C.
What is the InChIKey of 2-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is MMSOCXBFSNEWLT-VYIQYICTSA-N. The full InChI is InChI=1S/C24H21ClFN5O/c1-14-10-22(24(32)28-21-9-6-17(13-20(21)26)23(27)30(2)3)31(29-14)19-8-5-15-11-18(25)7-4-16(15)12-19/h4-13,27H,1-3H3,(H,28,32)/b27-23-.
What are the key properties of 2-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-5-methylpyrazole-3-carboxamide?
2-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 449.92 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 10389039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).