5-chloro-1-methyl-3-(trifluoromethyl)-N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]pyrazole-4-carboxamide

C19H13ClF6N4O2 — CID 123729320

IUPAC5-chloro-1-methyl-3-(trifluoromethyl)-N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]pyrazole-4-carboxamide
SMILESCn1nc(C(F)(F)F)c(C(=O)NCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c1Cl
InChIInChI=1S/C19H13ClF6N4O2/c1-30-16(20)14(15(29-30)19(24,25)26)17(31)28-8-10-2-5-12(6-3-10)32-13-7-4-11(9-27-13)18(21,22)23/h2-7,9H,8H2,1H3,(H,28,31)
InChIKeyGVOFHUXHGKPWIU-UHFFFAOYSA-N
MW478.78 g/mol
LogP5.23
Rot. Bonds5

About 5-chloro-1-methyl-3-(trifluoromethyl)-N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]pyrazole-4-carboxamide

5-chloro-1-methyl-3-(trifluoromethyl)-N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 123729320) has the molecular formula C19H13ClF6N4O2 and a molecular weight of 478.78 g/mol. Its IUPAC name is 5-chloro-1-methyl-3-(trifluoromethyl)-N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-1-methyl-3-(trifluoromethyl)-N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID123729320
Molecular FormulaC19H13ClF6N4O2
Molecular Weight478.78 g/mol
Exact Mass478.06
IUPAC Name5-chloro-1-methyl-3-(trifluoromethyl)-N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]pyrazole-4-carboxamide
SMILESCn1nc(C(F)(F)F)c(C(=O)NCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c1Cl
InChIInChI=1S/C19H13ClF6N4O2/c1-30-16(20)14(15(29-30)19(24,25)26)17(31)28-8-10-2-5-12(6-3-10)32-13-7-4-11(9-27-13)18(21,22)23/h2-7,9H,8H2,1H3,(H,28,31)
InChIKeyGVOFHUXHGKPWIU-UHFFFAOYSA-N
XLogP5.23
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.78
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methyl-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylamino]propanoate
CID 118176606
4-chloro-N-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 19996056
4-chloro-3-ethyl-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide
CID 15008416
ethyl 2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylamino]propanoate
CID 118176629
N-(2-methylpropyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 24537188
N-(2-methoxyethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 24531729
methyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]acetate
CID 139703755
3-ethyl-1-methyl-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-5-carboxamide
CID 15008422
N-[(4-tert-butylphenyl)methyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 24865554
methyl 3-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate
CID 27006966
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 3730311
N-(2-piperazin-1-ylethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide;dihydrochloride
CID 119448381

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methyl-3-(trifluoromethyl)-N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-1-methyl-3-(trifluoromethyl)-N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]pyrazole-4-carboxamide (CID 123729320) is 5-chloro-1-methyl-3-(trifluoromethyl)-N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-1-methyl-3-(trifluoromethyl)-N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-1-methyl-3-(trifluoromethyl)-N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]pyrazole-4-carboxamide is Cn1nc(C(F)(F)F)c(C(=O)NCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c1Cl.
What is the InChIKey of 5-chloro-1-methyl-3-(trifluoromethyl)-N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is GVOFHUXHGKPWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF6N4O2/c1-30-16(20)14(15(29-30)19(24,25)26)17(31)28-8-10-2-5-12(6-3-10)32-13-7-4-11(9-27-13)18(21,22)23/h2-7,9H,8H2,1H3,(H,28,31).
What are the key properties of 5-chloro-1-methyl-3-(trifluoromethyl)-N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]pyrazole-4-carboxamide?
5-chloro-1-methyl-3-(trifluoromethyl)-N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 478.78 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-3-(trifluoromethyl)-N-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 123729320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).