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

C16H12Cl2F3N7 — CID 71765336

IUPAC5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-1H-pyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(CNc2n[nH]c(Nc3cccc(Cl)c3)c2C#N)c1Cl
InChIInChI=1S/C16H12Cl2F3N7/c1-28-13(18)11(12(27-28)16(19,20)21)7-23-14-10(6-22)15(26-25-14)24-9-4-2-3-8(17)5-9/h2-5H,7H2,1H3,(H3,23,24,25,26)
InChIKeyVKGSSUFAGHFHJU-UHFFFAOYSA-N
MW430.22 g/mol
LogP4.70
Rot. Bonds5

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

5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-1H-pyrazole-4-carbonitrile (PubChem CID 71765336) has the molecular formula C16H12Cl2F3N7 and a molecular weight of 430.22 g/mol. Its IUPAC name is 5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-1H-pyrazole-4-carbonitrile
PubChem CID71765336
Molecular FormulaC16H12Cl2F3N7
Molecular Weight430.22 g/mol
Exact Mass429.05
IUPAC Name5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-1H-pyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(CNc2n[nH]c(Nc3cccc(Cl)c3)c2C#N)c1Cl
InChIInChI=1S/C16H12Cl2F3N7/c1-28-13(18)11(12(27-28)16(19,20)21)7-23-14-10(6-22)15(26-25-14)24-9-4-2-3-8(17)5-9/h2-5H,7H2,1H3,(H3,23,24,25,26)
InChIKeyVKGSSUFAGHFHJU-UHFFFAOYSA-N
XLogP4.70
TPSA94.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.22
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-carbonitrile?
The IUPAC name of 5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-1H-pyrazole-4-carbonitrile (CID 71765336) is 5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-1H-pyrazole-4-carbonitrile is Cn1nc(C(F)(F)F)c(CNc2n[nH]c(Nc3cccc(Cl)c3)c2C#N)c1Cl.
What is the InChIKey of 5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-1H-pyrazole-4-carbonitrile?
The InChIKey is VKGSSUFAGHFHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2F3N7/c1-28-13(18)11(12(27-28)16(19,20)21)7-23-14-10(6-22)15(26-25-14)24-9-4-2-3-8(17)5-9/h2-5H,7H2,1H3,(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-carbonitrile?
5-(3-chloroanilino)-3-[[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-1H-pyrazole-4-carbonitrile has a molecular weight of 430.22 g/mol, XLogP of 4.70, 5 rotatable bonds, 3 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-carbonitrile is sourced from PubChem (CID 71765336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).