N-[(2-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C23H19F6N5O6 — CID 117077885

IUPACN-[(2-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccccc1CNC(=O)c1n[nH]c2cc(-c3cn[nH]c3)ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17N5O2.2C2HF3O2/c1-26-17-5-3-2-4-13(17)9-20-19(25)18-15-7-6-12(8-16(15)23-24-18)14-10-21-22-11-14;2*3-2(4,5)1(6)7/h2-8,10-11H,9H2,1H3,(H,20,25)(H,21,22)(H,23,24);2*(H,6,7)
InChIKeyISFWJYASRMSGGW-UHFFFAOYSA-N
MW575.42 g/mol
LogP4.16
Rot. Bonds5

About N-[(2-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[(2-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117077885) has the molecular formula C23H19F6N5O6 and a molecular weight of 575.42 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID117077885
Molecular FormulaC23H19F6N5O6
Molecular Weight575.42 g/mol
Exact Mass575.12
IUPAC NameN-[(2-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccccc1CNC(=O)c1n[nH]c2cc(-c3cn[nH]c3)ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17N5O2.2C2HF3O2/c1-26-17-5-3-2-4-13(17)9-20-19(25)18-15-7-6-12(8-16(15)23-24-18)14-10-21-22-11-14;2*3-2(4,5)1(6)7/h2-8,10-11H,9H2,1H3,(H,20,25)(H,21,22)(H,23,24);2*(H,6,7)
InChIKeyISFWJYASRMSGGW-UHFFFAOYSA-N
XLogP4.16
TPSA170.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.42
LogP ≤ 54.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117077885) is N-[(2-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is COc1ccccc1CNC(=O)c1n[nH]c2cc(-c3cn[nH]c3)ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ISFWJYASRMSGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2.2C2HF3O2/c1-26-17-5-3-2-4-13(17)9-20-19(25)18-15-7-6-12(8-16(15)23-24-18)14-10-21-22-11-14;2*3-2(4,5)1(6)7/h2-8,10-11H,9H2,1H3,(H,20,25)(H,21,22)(H,23,24);2*(H,6,7).
What are the key properties of N-[(2-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[(2-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 575.42 g/mol, XLogP of 4.16, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).