5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-1H-pyrazole-4-carboxamide

C16H14Cl2F3N7O — CID 71765484

IUPAC5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-1H-pyrazole-4-carboxamide
SMILESCn1nc(C(F)(F)F)c(CNc2n[nH]c(Nc3cccc(Cl)c3)c2C(N)=O)c1Cl
InChIInChI=1S/C16H14Cl2F3N7O/c1-28-12(18)9(11(27-28)16(19,20)21)6-23-14-10(13(22)29)15(26-25-14)24-8-4-2-3-7(17)5-8/h2-5H,6H2,1H3,(H2,22,29)(H3,23,24,25,26)
InChIKeyYLKQFZTVBDAHFU-UHFFFAOYSA-N
MW448.24 g/mol
LogP3.92
Rot. Bonds6

About 5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-1H-pyrazole-4-carboxamide

5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-1H-pyrazole-4-carboxamide (PubChem CID 71765484) has the molecular formula C16H14Cl2F3N7O and a molecular weight of 448.24 g/mol. Its IUPAC name is 5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-1H-pyrazole-4-carboxamide
PubChem CID71765484
Molecular FormulaC16H14Cl2F3N7O
Molecular Weight448.24 g/mol
Exact Mass447.06
IUPAC Name5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-1H-pyrazole-4-carboxamide
SMILESCn1nc(C(F)(F)F)c(CNc2n[nH]c(Nc3cccc(Cl)c3)c2C(N)=O)c1Cl
InChIInChI=1S/C16H14Cl2F3N7O/c1-28-12(18)9(11(27-28)16(19,20)21)6-23-14-10(13(22)29)15(26-25-14)24-8-4-2-3-7(17)5-8/h2-5H,6H2,1H3,(H2,22,29)(H3,23,24,25,26)
InChIKeyYLKQFZTVBDAHFU-UHFFFAOYSA-N
XLogP3.92
TPSA113.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.24
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-chloroanilino)-3-(1H-pyrrol-2-ylmethylamino)-1H-pyrazole-4-carboxamide
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[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl 3-chlorobenzoate
CID 1477045
5-(3-chloroanilino)-3-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-4-carboxamide
CID 136619558
5-(3-chloroanilino)-3-[(2-hydroxy-4-methylphenyl)methylideneamino]-1H-pyrazole-4-carboxamide
CID 136621809
ethyl 3-(3-chloroanilino)-5-methyl-1H-pyrazole-4-carboxylate
CID 14500687
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)aniline
CID 115743352
2-[[4-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]phenyl]methoxy]ethanol
CID 167744543
5-(3-chloroanilino)-3-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-4-carboxamide
CID 86701911
3-[(4-hydroxy-3-methoxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide
CID 71765561
[2-(3-chloroanilino)-4-(trifluoromethyl)pyrimidin-5-yl]methanol
CID 58168920
5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 121432035

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-1H-pyrazole-4-carboxamide (CID 71765484) is 5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-1H-pyrazole-4-carboxamide is Cn1nc(C(F)(F)F)c(CNc2n[nH]c(Nc3cccc(Cl)c3)c2C(N)=O)c1Cl.
What is the InChIKey of 5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-1H-pyrazole-4-carboxamide?
The InChIKey is YLKQFZTVBDAHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2F3N7O/c1-28-12(18)9(11(27-28)16(19,20)21)6-23-14-10(13(22)29)15(26-25-14)24-8-4-2-3-7(17)5-8/h2-5H,6H2,1H3,(H2,22,29)(H3,23,24,25,26).
What are the key properties of 5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-1H-pyrazole-4-carboxamide?
5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-1H-pyrazole-4-carboxamide has a molecular weight of 448.24 g/mol, XLogP of 3.92, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 71765484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).