3-methyl-N-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-4,5,6,7-tetrahydro-2H-indazol-6-amine;2,2,2-trifluoroacetic acid

C20H22F3N5O2 — CID 166290256

IUPAC3-methyl-N-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-4,5,6,7-tetrahydro-2H-indazol-6-amine;2,2,2-trifluoroacetic acid
SMILESCc1[nH]nc2c1CCC(NCc1cccc(-c3ccn[nH]3)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5.C2HF3O2/c1-12-16-6-5-15(10-18(16)23-21-12)19-11-13-3-2-4-14(9-13)17-7-8-20-22-17;3-2(4,5)1(6)7/h2-4,7-9,15,19H,5-6,10-11H2,1H3,(H,20,22)(H,21,23);(H,6,7)
InChIKeyMKGFYTJUIJBQPG-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.39
Rot. Bonds4

About 3-methyl-N-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-4,5,6,7-tetrahydro-2H-indazol-6-amine;2,2,2-trifluoroacetic acid

3-methyl-N-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-4,5,6,7-tetrahydro-2H-indazol-6-amine;2,2,2-trifluoroacetic acid (PubChem CID 166290256) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is 3-methyl-N-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-4,5,6,7-tetrahydro-2H-indazol-6-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methyl-N-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-4,5,6,7-tetrahydro-2H-indazol-6-amine;2,2,2-trifluoroacetic acid
PubChem CID166290256
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC Name3-methyl-N-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-4,5,6,7-tetrahydro-2H-indazol-6-amine;2,2,2-trifluoroacetic acid
SMILESCc1[nH]nc2c1CCC(NCc1cccc(-c3ccn[nH]3)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5.C2HF3O2/c1-12-16-6-5-15(10-18(16)23-21-12)19-11-13-3-2-4-14(9-13)17-7-8-20-22-17;3-2(4,5)1(6)7/h2-4,7-9,15,19H,5-6,10-11H2,1H3,(H,20,22)(H,21,23);(H,6,7)
InChIKeyMKGFYTJUIJBQPG-UHFFFAOYSA-N
XLogP3.39
TPSA106.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-4,5,6,7-tetrahydro-2H-indazol-6-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methyl-N-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-4,5,6,7-tetrahydro-2H-indazol-6-amine;2,2,2-trifluoroacetic acid (CID 166290256) is 3-methyl-N-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-4,5,6,7-tetrahydro-2H-indazol-6-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methyl-N-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-4,5,6,7-tetrahydro-2H-indazol-6-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methyl-N-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-4,5,6,7-tetrahydro-2H-indazol-6-amine;2,2,2-trifluoroacetic acid is Cc1[nH]nc2c1CCC(NCc1cccc(-c3ccn[nH]3)c1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methyl-N-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-4,5,6,7-tetrahydro-2H-indazol-6-amine;2,2,2-trifluoroacetic acid?
The InChIKey is MKGFYTJUIJBQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5.C2HF3O2/c1-12-16-6-5-15(10-18(16)23-21-12)19-11-13-3-2-4-14(9-13)17-7-8-20-22-17;3-2(4,5)1(6)7/h2-4,7-9,15,19H,5-6,10-11H2,1H3,(H,20,22)(H,21,23);(H,6,7).
What are the key properties of 3-methyl-N-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-4,5,6,7-tetrahydro-2H-indazol-6-amine;2,2,2-trifluoroacetic acid?
3-methyl-N-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-4,5,6,7-tetrahydro-2H-indazol-6-amine;2,2,2-trifluoroacetic acid has a molecular weight of 421.42 g/mol, XLogP of 3.39, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-4,5,6,7-tetrahydro-2H-indazol-6-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166290256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).