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

C24H21F2N5O — CID 20595328

IUPACN-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2cc(C)nn2-c2cc3ccccc3cc2F)c(F)c1)N(C)C
InChIInChI=1S/C24H21F2N5O/c1-14-10-22(24(32)28-20-9-8-17(12-18(20)25)23(27)30(2)3)31(29-14)21-13-16-7-5-4-6-15(16)11-19(21)26/h4-13,27H,1-3H3,(H,28,32)/b27-23-
InChIKeyDXDQWWHTNHJMLG-VYIQYICTSA-N
MW433.46 g/mol
LogP4.75
Rot. Bonds4

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

N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide (PubChem CID 20595328) has the molecular formula C24H21F2N5O and a molecular weight of 433.46 g/mol. Its IUPAC name is N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide
PubChem CID20595328
Molecular FormulaC24H21F2N5O
Molecular Weight433.46 g/mol
Exact Mass433.17
IUPAC NameN-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2cc(C)nn2-c2cc3ccccc3cc2F)c(F)c1)N(C)C
InChIInChI=1S/C24H21F2N5O/c1-14-10-22(24(32)28-20-9-8-17(12-18(20)25)23(27)30(2)3)31(29-14)21-13-16-7-5-4-6-15(16)11-19(21)26/h4-13,27H,1-3H3,(H,28,32)/b27-23-
InChIKeyDXDQWWHTNHJMLG-VYIQYICTSA-N
XLogP4.75
TPSA74.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.75
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 N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide?
The IUPAC name of N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide (CID 20595328) is N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide is [H]/N=C(/c1ccc(NC(=O)c2cc(C)nn2-c2cc3ccccc3cc2F)c(F)c1)N(C)C.
What is the InChIKey of N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide?
The InChIKey is DXDQWWHTNHJMLG-VYIQYICTSA-N. The full InChI is InChI=1S/C24H21F2N5O/c1-14-10-22(24(32)28-20-9-8-17(12-18(20)25)23(27)30(2)3)31(29-14)21-13-16-7-5-4-6-15(16)11-19(21)26/h4-13,27H,1-3H3,(H,28,32)/b27-23-.
What are the key properties of N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide?
N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide has a molecular weight of 433.46 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-(3-fluoronaphthalen-2-yl)-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 20595328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).