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

C24H18ClF4N5O — CID 21366654

IUPAC1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3cc(Cl)ccc3c2)c(F)c1)N(C)C
InChIInChI=1S/C24H18ClF4N5O/c1-33(2)22(30)15-5-8-19(18(26)11-15)31-23(35)20-12-21(24(27,28)29)32-34(20)17-7-4-13-9-16(25)6-3-14(13)10-17/h3-12,30H,1-2H3,(H,31,35)/b30-22-
InChIKeyAFJYDYSZZNSFID-SWKFRHMKSA-N
MW503.89 g/mol
LogP5.98
Rot. Bonds4

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

1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 21366654) has the molecular formula C24H18ClF4N5O and a molecular weight of 503.89 g/mol. Its IUPAC name is 1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID21366654
Molecular FormulaC24H18ClF4N5O
Molecular Weight503.89 g/mol
Exact Mass503.11
IUPAC Name1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILES[H]/N=C(/c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3cc(Cl)ccc3c2)c(F)c1)N(C)C
InChIInChI=1S/C24H18ClF4N5O/c1-33(2)22(30)15-5-8-19(18(26)11-15)31-23(35)20-12-21(24(27,28)29)32-34(20)17-7-4-13-9-16(25)6-3-14(13)10-17/h3-12,30H,1-2H3,(H,31,35)/b30-22-
InChIKeyAFJYDYSZZNSFID-SWKFRHMKSA-N
XLogP5.98
TPSA74.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.89
LogP ≤ 55.98
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'}

Analyze 1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 21366654) is 1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is [H]/N=C(/c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3cc(Cl)ccc3c2)c(F)c1)N(C)C.
What is the InChIKey of 1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is AFJYDYSZZNSFID-SWKFRHMKSA-N. The full InChI is InChI=1S/C24H18ClF4N5O/c1-33(2)22(30)15-5-8-19(18(26)11-15)31-23(35)20-12-21(24(27,28)29)32-34(20)17-7-4-13-9-16(25)6-3-14(13)10-17/h3-12,30H,1-2H3,(H,31,35)/b30-22-.
What are the key properties of 1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(6-chloronaphthalen-2-yl)-N-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 503.89 g/mol, XLogP of 5.98, 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)-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 21366654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).