N-[(4,6-dichloro-2H-thiochromen-3-yl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H13Cl2F3N4OS — CID 3960977

IUPACN-[(4,6-dichloro-2H-thiochromen-3-yl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NN=CC1=C(Cl)c2cc(Cl)ccc2SC1)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C21H13Cl2F3N4OS/c22-13-6-7-17-15(8-13)18(23)12(11-32-17)9-27-29-20(31)16-10-28-30(19(16)21(24,25)26)14-4-2-1-3-5-14/h1-10H,11H2,(H,29,31)
InChIKeyPTHYFKSXCHVNGY-UHFFFAOYSA-N
MW497.33 g/mol
LogP6.02
Rot. Bonds4

About N-[(4,6-dichloro-2H-thiochromen-3-yl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[(4,6-dichloro-2H-thiochromen-3-yl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 3960977) has the molecular formula C21H13Cl2F3N4OS and a molecular weight of 497.33 g/mol. Its IUPAC name is N-[(4,6-dichloro-2H-thiochromen-3-yl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dichloro-2H-thiochromen-3-yl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID3960977
Molecular FormulaC21H13Cl2F3N4OS
Molecular Weight497.33 g/mol
Exact Mass496.01
IUPAC NameN-[(4,6-dichloro-2H-thiochromen-3-yl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NN=CC1=C(Cl)c2cc(Cl)ccc2SC1)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C21H13Cl2F3N4OS/c22-13-6-7-17-15(8-13)18(23)12(11-32-17)9-27-29-20(31)16-10-28-30(19(16)21(24,25)26)14-4-2-1-3-5-14/h1-10H,11H2,(H,29,31)
InChIKeyPTHYFKSXCHVNGY-UHFFFAOYSA-N
XLogP6.02
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.33
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-dichlorophenyl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 175215299
1-phenyl-N-(pyridin-2-ylmethylideneamino)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 5028202
N-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2807979
1-(3-chlorophenyl)-N-[2-(3-chlorophenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46642923
1-(4-chlorophenyl)-N-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18226723
S-(4-chlorophenyl) 1-phenyl-5-(trifluoromethyl)pyrazole-4-carbothioate
CID 2807996
1-(4-chlorophenyl)-N-(5-phenyl-1H-pyrazol-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 90928285
1-(4-chlorophenyl)-N'-(2-methylbenzoyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
CID 55454920
N-[4-chloro-2-(cyclopropylcarbamoyl)-6-methylphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 141361774
1-(3-chlorophenyl)-N-[2-(3,4-difluoroanilino)-2-oxoethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 38631034
N-(3-acetamidophenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18270790
1-(4-chlorophenyl)-N-[4-(2-methylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dichloro-2H-thiochromen-3-yl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(4,6-dichloro-2H-thiochromen-3-yl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 3960977) is N-[(4,6-dichloro-2H-thiochromen-3-yl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(4,6-dichloro-2H-thiochromen-3-yl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(4,6-dichloro-2H-thiochromen-3-yl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NN=CC1=C(Cl)c2cc(Cl)ccc2SC1)c1cnn(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of N-[(4,6-dichloro-2H-thiochromen-3-yl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is PTHYFKSXCHVNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F3N4OS/c22-13-6-7-17-15(8-13)18(23)12(11-32-17)9-27-29-20(31)16-10-28-30(19(16)21(24,25)26)14-4-2-1-3-5-14/h1-10H,11H2,(H,29,31).
What are the key properties of N-[(4,6-dichloro-2H-thiochromen-3-yl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(4,6-dichloro-2H-thiochromen-3-yl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 497.33 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dichloro-2H-thiochromen-3-yl)methylideneamino]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 3960977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).