5-(3-chloroanilino)-3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile

C22H15ClF3N7O — CID 71765302

IUPAC5-(3-chloroanilino)-3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(NCc2ccc(Oc3nccc(C(F)(F)F)n3)cc2)n[nH]c1Nc1cccc(Cl)c1
InChIInChI=1S/C22H15ClF3N7O/c23-14-2-1-3-15(10-14)30-20-17(11-27)19(32-33-20)29-12-13-4-6-16(7-5-13)34-21-28-9-8-18(31-21)22(24,25)26/h1-10H,12H2,(H3,29,30,32,33)
InChIKeyLLBYIFMINUHSDR-UHFFFAOYSA-N
MW485.86 g/mol
LogP5.89
Rot. Bonds7

About 5-(3-chloroanilino)-3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile

5-(3-chloroanilino)-3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile (PubChem CID 71765302) has the molecular formula C22H15ClF3N7O and a molecular weight of 485.86 g/mol. Its IUPAC name is 5-(3-chloroanilino)-3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-chloroanilino)-3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile
PubChem CID71765302
Molecular FormulaC22H15ClF3N7O
Molecular Weight485.86 g/mol
Exact Mass485.10
IUPAC Name5-(3-chloroanilino)-3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(NCc2ccc(Oc3nccc(C(F)(F)F)n3)cc2)n[nH]c1Nc1cccc(Cl)c1
InChIInChI=1S/C22H15ClF3N7O/c23-14-2-1-3-15(10-14)30-20-17(11-27)19(32-33-20)29-12-13-4-6-16(7-5-13)34-21-28-9-8-18(31-21)22(24,25)26/h1-10H,12H2,(H3,29,30,32,33)
InChIKeyLLBYIFMINUHSDR-UHFFFAOYSA-N
XLogP5.89
TPSA111.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.86
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroanilino)-3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-(3-chloroanilino)-3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile (CID 71765302) is 5-(3-chloroanilino)-3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(3-chloroanilino)-3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-(3-chloroanilino)-3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile is N#Cc1c(NCc2ccc(Oc3nccc(C(F)(F)F)n3)cc2)n[nH]c1Nc1cccc(Cl)c1.
What is the InChIKey of 5-(3-chloroanilino)-3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile?
The InChIKey is LLBYIFMINUHSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N7O/c23-14-2-1-3-15(10-14)30-20-17(11-27)19(32-33-20)29-12-13-4-6-16(7-5-13)34-21-28-9-8-18(31-21)22(24,25)26/h1-10H,12H2,(H3,29,30,32,33).
What are the key properties of 5-(3-chloroanilino)-3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile?
5-(3-chloroanilino)-3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile has a molecular weight of 485.86 g/mol, XLogP of 5.89, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)-3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylamino]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 71765302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).