N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C24H19F4N5O — CID 20595337

IUPACN-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3ccccc3cc2F)cc1)N(C)C
InChIInChI=1S/C24H19F4N5O/c1-32(2)22(29)14-7-9-17(10-8-14)30-23(34)20-13-21(24(26,27)28)31-33(20)19-12-16-6-4-3-5-15(16)11-18(19)25/h3-13,29H,1-2H3,(H,30,34)/b29-22-
InChIKeyQMKZMABRUFDMJC-IADYIPOJSA-N
MW469.44 g/mol
LogP5.32
Rot. Bonds4

About N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 20595337) has the molecular formula C24H19F4N5O and a molecular weight of 469.44 g/mol. Its IUPAC name is N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID20595337
Molecular FormulaC24H19F4N5O
Molecular Weight469.44 g/mol
Exact Mass469.15
IUPAC NameN-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3ccccc3cc2F)cc1)N(C)C
InChIInChI=1S/C24H19F4N5O/c1-32(2)22(29)14-7-9-17(10-8-14)30-23(34)20-13-21(24(26,27)28)31-33(20)19-12-16-6-4-3-5-15(16)11-18(19)25/h3-13,29H,1-2H3,(H,30,34)/b29-22-
InChIKeyQMKZMABRUFDMJC-IADYIPOJSA-N
XLogP5.32
TPSA74.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.44
LogP ≤ 55.32
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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Related Compounds

1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 21366656
1-(3-fluoronaphthalen-2-yl)-N-[4-(piperidine-1-carboximidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 21366568
N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-5-methyl-2-(3-methylsulfonylnaphthalen-2-yl)pyrazole-3-carboxamide
CID 20595342
N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-5-methyl-2-(3-sulfamoylnaphthalen-2-yl)pyrazole-3-carboxamide
CID 20595343
N-(4-bromophenyl)-1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 59240027
N-(4-acetylphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19477477
4-(N,N-dimethylcarbamimidoyl)-2-fluoro-N-[2-[[4-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 142175164
N-[2-chloro-4-(2-sulfamoylphenyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 20595241
1-(2-chlorophenyl)-N-(3-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 57458231
1-methyl-N-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19477475
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-methoxyphenyl)benzamide
CID 59633353
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-propan-2-yloxyphenyl)benzamide
CID 59631838

Frequently Asked Questions

What is the IUPAC name of N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 20595337) is N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide is [H]/N=C(/c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cc3ccccc3cc2F)cc1)N(C)C.
What is the InChIKey of N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is QMKZMABRUFDMJC-IADYIPOJSA-N. The full InChI is InChI=1S/C24H19F4N5O/c1-32(2)22(29)14-7-9-17(10-8-14)30-23(34)20-13-21(24(26,27)28)31-33(20)19-12-16-6-4-3-5-15(16)11-18(19)25/h3-13,29H,1-2H3,(H,30,34)/b29-22-.
What are the key properties of N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 469.44 g/mol, XLogP of 5.32, 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)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 20595337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).