1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C24H19ClF3N5O — CID 21366656

IUPAC1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3cc(Cl)ccc3c2)cc1)N(C)C
InChIInChI=1S/C24H19ClF3N5O/c1-32(2)22(29)14-4-8-18(9-5-14)30-23(34)20-13-21(24(26,27)28)31-33(20)19-10-6-15-11-17(25)7-3-16(15)12-19/h3-13,29H,1-2H3,(H,30,34)/b29-22-
InChIKeyCQRAJMUDDRMITJ-IADYIPOJSA-N
MW485.90 g/mol
LogP5.84
Rot. Bonds4

About 1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 21366656) has the molecular formula C24H19ClF3N5O and a molecular weight of 485.90 g/mol. Its IUPAC name is 1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID21366656
Molecular FormulaC24H19ClF3N5O
Molecular Weight485.90 g/mol
Exact Mass485.12
IUPAC Name1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3cc(Cl)ccc3c2)cc1)N(C)C
InChIInChI=1S/C24H19ClF3N5O/c1-32(2)22(29)14-4-8-18(9-5-14)30-23(34)20-13-21(24(26,27)28)31-33(20)19-10-6-15-11-17(25)7-3-16(15)12-19/h3-13,29H,1-2H3,(H,30,34)/b29-22-
InChIKeyCQRAJMUDDRMITJ-IADYIPOJSA-N
XLogP5.84
TPSA74.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.90
LogP ≤ 55.84
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

N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-1-(3-fluoronaphthalen-2-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 20595337
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CID 20595342
N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-5-methyl-2-(3-sulfamoylnaphthalen-2-yl)pyrazole-3-carboxamide
CID 20595343
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CID 21366568
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CID 90975142
1-methyl-N-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19477475
4-[2-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylamino]-2-oxoethyl]-N-(4-fluorophenyl)benzamide
CID 70816993
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(4-methoxyphenyl)benzamide
CID 59633353
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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 21366656) is 1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is [H]/N=C(/c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3cc(Cl)ccc3c2)cc1)N(C)C.
What is the InChIKey of 1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is CQRAJMUDDRMITJ-IADYIPOJSA-N. The full InChI is InChI=1S/C24H19ClF3N5O/c1-32(2)22(29)14-4-8-18(9-5-14)30-23(34)20-13-21(24(26,27)28)31-33(20)19-10-6-15-11-17(25)7-3-16(15)12-19/h3-13,29H,1-2H3,(H,30,34)/b29-22-.
What are the key properties of 1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 485.90 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 21366656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).