3-[[5-butan-2-yl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-(3-chloroanilino)-1H-pyrazole-4-carbonitrile

C20H21ClF3N7 — CID 123836858

IUPAC3-[[5-butan-2-yl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-(3-chloroanilino)-1H-pyrazole-4-carbonitrile
SMILESCCC(C)c1c(CNc2n[nH]c(Nc3cccc(Cl)c3)c2C#N)c(C(F)(F)F)nn1C
InChIInChI=1S/C20H21ClF3N7/c1-4-11(2)16-15(17(20(22,23)24)30-31(16)3)10-26-18-14(9-25)19(29-28-18)27-13-7-5-6-12(21)8-13/h5-8,11H,4,10H2,1-3H3,(H3,26,27,28,29)
InChIKeyZUCCCRGUQOECMX-UHFFFAOYSA-N
MW451.88 g/mol
LogP5.56
Rot. Bonds7

About 3-[[5-butan-2-yl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-(3-chloroanilino)-1H-pyrazole-4-carbonitrile

3-[[5-butan-2-yl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-(3-chloroanilino)-1H-pyrazole-4-carbonitrile (PubChem CID 123836858) has the molecular formula C20H21ClF3N7 and a molecular weight of 451.88 g/mol. Its IUPAC name is 3-[[5-butan-2-yl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-(3-chloroanilino)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-[[5-butan-2-yl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-(3-chloroanilino)-1H-pyrazole-4-carbonitrile
PubChem CID123836858
Molecular FormulaC20H21ClF3N7
Molecular Weight451.88 g/mol
Exact Mass451.15
IUPAC Name3-[[5-butan-2-yl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-(3-chloroanilino)-1H-pyrazole-4-carbonitrile
SMILESCCC(C)c1c(CNc2n[nH]c(Nc3cccc(Cl)c3)c2C#N)c(C(F)(F)F)nn1C
InChIInChI=1S/C20H21ClF3N7/c1-4-11(2)16-15(17(20(22,23)24)30-31(16)3)10-26-18-14(9-25)19(29-28-18)27-13-7-5-6-12(21)8-13/h5-8,11H,4,10H2,1-3H3,(H3,26,27,28,29)
InChIKeyZUCCCRGUQOECMX-UHFFFAOYSA-N
XLogP5.56
TPSA94.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.88
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 71765484
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CID 89821594
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CID 89850747
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CID 132122996
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Frequently Asked Questions

What is the IUPAC name of 3-[[5-butan-2-yl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-(3-chloroanilino)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-[[5-butan-2-yl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-(3-chloroanilino)-1H-pyrazole-4-carbonitrile (CID 123836858) is 3-[[5-butan-2-yl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-(3-chloroanilino)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-[[5-butan-2-yl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-(3-chloroanilino)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-[[5-butan-2-yl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-(3-chloroanilino)-1H-pyrazole-4-carbonitrile is CCC(C)c1c(CNc2n[nH]c(Nc3cccc(Cl)c3)c2C#N)c(C(F)(F)F)nn1C.
What is the InChIKey of 3-[[5-butan-2-yl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-(3-chloroanilino)-1H-pyrazole-4-carbonitrile?
The InChIKey is ZUCCCRGUQOECMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N7/c1-4-11(2)16-15(17(20(22,23)24)30-31(16)3)10-26-18-14(9-25)19(29-28-18)27-13-7-5-6-12(21)8-13/h5-8,11H,4,10H2,1-3H3,(H3,26,27,28,29).
What are the key properties of 3-[[5-butan-2-yl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-(3-chloroanilino)-1H-pyrazole-4-carbonitrile?
3-[[5-butan-2-yl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-(3-chloroanilino)-1H-pyrazole-4-carbonitrile has a molecular weight of 451.88 g/mol, XLogP of 5.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-butan-2-yl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylamino]-5-(3-chloroanilino)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 123836858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).