N-[2-[5-chloro-2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide

C20H14ClF3N4O — CID 142414624

IUPACN-[2-[5-chloro-2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)Nc1ccc2cc(-c3cc(Cl)ccc3C(F)(F)F)[nH]c2c1
InChIInChI=1S/C20H14ClF3N4O/c1-28-18(6-7-25-28)19(29)26-13-4-2-11-8-17(27-16(11)10-13)14-9-12(21)3-5-15(14)20(22,23)24/h2-10,27H,1H3,(H,26,29)
InChIKeyFPMLAHADNSRLBD-UHFFFAOYSA-N
MW418.81 g/mol
LogP5.49
Rot. Bonds3

About N-[2-[5-chloro-2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide

N-[2-[5-chloro-2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 142414624) has the molecular formula C20H14ClF3N4O and a molecular weight of 418.81 g/mol. Its IUPAC name is N-[2-[5-chloro-2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[5-chloro-2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide
PubChem CID142414624
Molecular FormulaC20H14ClF3N4O
Molecular Weight418.81 g/mol
Exact Mass418.08
IUPAC NameN-[2-[5-chloro-2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)Nc1ccc2cc(-c3cc(Cl)ccc3C(F)(F)F)[nH]c2c1
InChIInChI=1S/C20H14ClF3N4O/c1-28-18(6-7-25-28)19(29)26-13-4-2-11-8-17(27-16(11)10-13)14-9-12(21)3-5-15(14)20(22,23)24/h2-10,27H,1H3,(H,26,29)
InChIKeyFPMLAHADNSRLBD-UHFFFAOYSA-N
XLogP5.49
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.81
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-chloro-2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[2-[5-chloro-2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide (CID 142414624) is N-[2-[5-chloro-2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[5-chloro-2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-[5-chloro-2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)Nc1ccc2cc(-c3cc(Cl)ccc3C(F)(F)F)[nH]c2c1.
What is the InChIKey of N-[2-[5-chloro-2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide?
The InChIKey is FPMLAHADNSRLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O/c1-28-18(6-7-25-28)19(29)26-13-4-2-11-8-17(27-16(11)10-13)14-9-12(21)3-5-15(14)20(22,23)24/h2-10,27H,1H3,(H,26,29).
What are the key properties of N-[2-[5-chloro-2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide?
N-[2-[5-chloro-2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 418.81 g/mol, XLogP of 5.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-chloro-2-(trifluoromethyl)phenyl]-1H-indol-6-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 142414624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).