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

C23H25ClF3N5O2 — CID 142394895

IUPAC1-tert-butyl-5-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-methyl-N-[[4-(methylamino)phenyl]methyl]pyrazole-3-carboxamide
SMILESCNc1ccc(CNC(=O)c2nn(C(C)(C)C)c(Oc3ncc(Cl)cc3C(F)(F)F)c2C)cc1
InChIInChI=1S/C23H25ClF3N5O2/c1-13-18(19(33)29-11-14-6-8-16(28-5)9-7-14)31-32(22(2,3)4)21(13)34-20-17(23(25,26)27)10-15(24)12-30-20/h6-10,12,28H,11H2,1-5H3,(H,29,33)
InChIKeyUQFVTIOYMUHFJZ-UHFFFAOYSA-N
MW495.93 g/mol
LogP5.78
Rot. Bonds6

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

1-tert-butyl-5-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-methyl-N-[[4-(methylamino)phenyl]methyl]pyrazole-3-carboxamide (PubChem CID 142394895) has the molecular formula C23H25ClF3N5O2 and a molecular weight of 495.93 g/mol. Its IUPAC name is 1-tert-butyl-5-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-methyl-N-[[4-(methylamino)phenyl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-5-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-methyl-N-[[4-(methylamino)phenyl]methyl]pyrazole-3-carboxamide
PubChem CID142394895
Molecular FormulaC23H25ClF3N5O2
Molecular Weight495.93 g/mol
Exact Mass495.16
IUPAC Name1-tert-butyl-5-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-methyl-N-[[4-(methylamino)phenyl]methyl]pyrazole-3-carboxamide
SMILESCNc1ccc(CNC(=O)c2nn(C(C)(C)C)c(Oc3ncc(Cl)cc3C(F)(F)F)c2C)cc1
InChIInChI=1S/C23H25ClF3N5O2/c1-13-18(19(33)29-11-14-6-8-16(28-5)9-7-14)31-32(22(2,3)4)21(13)34-20-17(23(25,26)27)10-15(24)12-30-20/h6-10,12,28H,11H2,1-5H3,(H,29,33)
InChIKeyUQFVTIOYMUHFJZ-UHFFFAOYSA-N
XLogP5.78
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.93
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-tert-butyl-5-[[5-chloro-4-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(4-ethylsulfonylphenyl)methyl]-4-methylpyrazole-3-carboxamide
CID 147875249
1-tert-butyl-4-chloro-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)-2-pyridinyl]oxy]pyrazole-3-carboxamide
CID 142394927
1-tert-butyl-5-[[5-ethoxy-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methyl-N-[(5-methyl-2-pyridinyl)methyl]pyrazole-3-carboxamide;cyclopentane;formaldehyde
CID 142394835
1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-(hydroxymethyl)-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide
CID 150771224
4-(methylamino)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 71197021
1-tert-butyl-4-methyl-N-[(5-methylsulfonyl-2-pyridinyl)methyl]-5-[[5-(oxetan-3-yloxy)-4-(trifluoromethyl)-3-pyridinyl]oxy]pyrazole-3-carboxamide
CID 151119845
2-[(4-methylphenyl)methylamino]-5-[[5-methyl-3-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 123771216
2-(3,5-dichloroanilino)-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10094871
N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]-2-(trifluoromethyl)benzamide
CID 74766847
1-tert-butyl-N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-5-[[5-[(3-hydroxycyclobutyl)amino]-4-(trifluoromethyl)-3-pyridinyl]oxy]-4-methylpyrazole-3-carboxamide
CID 150115025
4-chloro-N-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 19996056
2-(3,5-dichloro-2-pyridinyl)-N-[[4-[4-(trifluoromethyl)phenoxy]phenyl]methyl]pyrazole-3-carboxamide
CID 69084483

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-methyl-N-[[4-(methylamino)phenyl]methyl]pyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-5-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-methyl-N-[[4-(methylamino)phenyl]methyl]pyrazole-3-carboxamide (CID 142394895) is 1-tert-butyl-5-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-methyl-N-[[4-(methylamino)phenyl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-5-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-methyl-N-[[4-(methylamino)phenyl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-5-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-methyl-N-[[4-(methylamino)phenyl]methyl]pyrazole-3-carboxamide is CNc1ccc(CNC(=O)c2nn(C(C)(C)C)c(Oc3ncc(Cl)cc3C(F)(F)F)c2C)cc1.
What is the InChIKey of 1-tert-butyl-5-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-methyl-N-[[4-(methylamino)phenyl]methyl]pyrazole-3-carboxamide?
The InChIKey is UQFVTIOYMUHFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N5O2/c1-13-18(19(33)29-11-14-6-8-16(28-5)9-7-14)31-32(22(2,3)4)21(13)34-20-17(23(25,26)27)10-15(24)12-30-20/h6-10,12,28H,11H2,1-5H3,(H,29,33).
What are the key properties of 1-tert-butyl-5-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-methyl-N-[[4-(methylamino)phenyl]methyl]pyrazole-3-carboxamide?
1-tert-butyl-5-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-methyl-N-[[4-(methylamino)phenyl]methyl]pyrazole-3-carboxamide has a molecular weight of 495.93 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[[5-chloro-3-(trifluoromethyl)-2-pyridinyl]oxy]-4-methyl-N-[[4-(methylamino)phenyl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 142394895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).