N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(trifluoromethyl)-1H-indazole-3-carboxamide

C20H13F3N6O — CID 71267312

IUPACN-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(trifluoromethyl)-1H-indazole-3-carboxamide
SMILESN#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4cc(C(F)(F)F)ccc34)cn2)c1
InChIInChI=1S/C20H13F3N6O/c21-20(22,23)14-4-5-16-17(7-14)27-28-18(16)19(30)26-15-9-25-29(11-15)10-13-3-1-2-12(6-13)8-24/h1-7,9,11H,10H2,(H,26,30)(H,27,28)
InChIKeyXRMRCNRVWUPLCL-UHFFFAOYSA-N
MW410.36 g/mol
LogP3.95
Rot. Bonds4

About N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(trifluoromethyl)-1H-indazole-3-carboxamide

N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(trifluoromethyl)-1H-indazole-3-carboxamide (PubChem CID 71267312) has the molecular formula C20H13F3N6O and a molecular weight of 410.36 g/mol. Its IUPAC name is N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(trifluoromethyl)-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(trifluoromethyl)-1H-indazole-3-carboxamide
PubChem CID71267312
Molecular FormulaC20H13F3N6O
Molecular Weight410.36 g/mol
Exact Mass410.11
IUPAC NameN-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(trifluoromethyl)-1H-indazole-3-carboxamide
SMILESN#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4cc(C(F)(F)F)ccc34)cn2)c1
InChIInChI=1S/C20H13F3N6O/c21-20(22,23)14-4-5-16-17(7-14)27-28-18(16)19(30)26-15-9-25-29(11-15)10-13-3-1-2-12(6-13)8-24/h1-7,9,11H,10H2,(H,26,30)(H,27,28)
InChIKeyXRMRCNRVWUPLCL-UHFFFAOYSA-N
XLogP3.95
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(trifluoromethyl)-1H-indazole-3-carboxamide?
The IUPAC name of N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(trifluoromethyl)-1H-indazole-3-carboxamide (CID 71267312) is N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(trifluoromethyl)-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(trifluoromethyl)-1H-indazole-3-carboxamide?
The canonical SMILES for N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(trifluoromethyl)-1H-indazole-3-carboxamide is N#Cc1cccc(Cn2cc(NC(=O)c3n[nH]c4cc(C(F)(F)F)ccc34)cn2)c1.
What is the InChIKey of N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(trifluoromethyl)-1H-indazole-3-carboxamide?
The InChIKey is XRMRCNRVWUPLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N6O/c21-20(22,23)14-4-5-16-17(7-14)27-28-18(16)19(30)26-15-9-25-29(11-15)10-13-3-1-2-12(6-13)8-24/h1-7,9,11H,10H2,(H,26,30)(H,27,28).
What are the key properties of N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(trifluoromethyl)-1H-indazole-3-carboxamide?
N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(trifluoromethyl)-1H-indazole-3-carboxamide has a molecular weight of 410.36 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-cyanophenyl)methyl]pyrazol-4-yl]-6-(trifluoromethyl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 71267312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).