1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-3-methylpyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid

C14H13ClF3N5O2 — CID 170351629

IUPAC1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-3-methylpyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC1(C#N)CCN(c2n[nH]c3cc(Cl)ncc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H12ClN5.C2HF3O2/c1-12(6-14)2-3-18(7-12)11-8-5-15-10(13)4-9(8)16-17-11;3-2(4,5)1(6)7/h4-5H,2-3,7H2,1H3,(H,16,17);(H,6,7)
InChIKeyDIUXJWYFRDUJDB-UHFFFAOYSA-N
MW375.74 g/mol
LogP2.98
Rot. Bonds1

About 1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-3-methylpyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid

1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-3-methylpyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 170351629) has the molecular formula C14H13ClF3N5O2 and a molecular weight of 375.74 g/mol. Its IUPAC name is 1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-3-methylpyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-3-methylpyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID170351629
Molecular FormulaC14H13ClF3N5O2
Molecular Weight375.74 g/mol
Exact Mass375.07
IUPAC Name1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-3-methylpyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC1(C#N)CCN(c2n[nH]c3cc(Cl)ncc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H12ClN5.C2HF3O2/c1-12(6-14)2-3-18(7-12)11-8-5-15-10(13)4-9(8)16-17-11;3-2(4,5)1(6)7/h4-5H,2-3,7H2,1H3,(H,16,17);(H,6,7)
InChIKeyDIUXJWYFRDUJDB-UHFFFAOYSA-N
XLogP2.98
TPSA105.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.74
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-3-methylpyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-3-methylpyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 170351629) is 1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-3-methylpyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-3-methylpyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-3-methylpyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid is CC1(C#N)CCN(c2n[nH]c3cc(Cl)ncc23)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-3-methylpyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is DIUXJWYFRDUJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5.C2HF3O2/c1-12(6-14)2-3-18(7-12)11-8-5-15-10(13)4-9(8)16-17-11;3-2(4,5)1(6)7/h4-5H,2-3,7H2,1H3,(H,16,17);(H,6,7).
What are the key properties of 1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-3-methylpyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid?
1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-3-methylpyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 375.74 g/mol, XLogP of 2.98, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1H-pyrazolo[4,3-c]pyridin-3-yl)-3-methylpyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170351629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).