4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(3-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid

C21H28F3N3O3S — CID 118745006

IUPAC4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(3-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCCn1cc2c(n1)CN(Cc1sccc1C)CC2COCC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3OS.C2HF3O2/c1-3-22-9-17-16(13-23-12-15-4-5-15)8-21(10-18(17)20-22)11-19-14(2)6-7-24-19;3-2(4,5)1(6)7/h6-7,9,15-16H,3-5,8,10-13H2,1-2H3;(H,6,7)
InChIKeyKKGXLGMELCBEJV-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.43
Rot. Bonds7

About 4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(3-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid

4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(3-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 118745006) has the molecular formula C21H28F3N3O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is 4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(3-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(3-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID118745006
Molecular FormulaC21H28F3N3O3S
Molecular Weight459.53 g/mol
Exact Mass459.18
IUPAC Name4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(3-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCCn1cc2c(n1)CN(Cc1sccc1C)CC2COCC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3OS.C2HF3O2/c1-3-22-9-17-16(13-23-12-15-4-5-15)8-21(10-18(17)20-22)11-19-14(2)6-7-24-19;3-2(4,5)1(6)7/h6-7,9,15-16H,3-5,8,10-13H2,1-2H3;(H,6,7)
InChIKeyKKGXLGMELCBEJV-UHFFFAOYSA-N
XLogP4.43
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(3-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(3-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid (CID 118745006) is 4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(3-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(3-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(3-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is CCn1cc2c(n1)CN(Cc1sccc1C)CC2COCC1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(3-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is KKGXLGMELCBEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS.C2HF3O2/c1-3-22-9-17-16(13-23-12-15-4-5-15)8-21(10-18(17)20-22)11-19-14(2)6-7-24-19;3-2(4,5)1(6)7/h6-7,9,15-16H,3-5,8,10-13H2,1-2H3;(H,6,7).
What are the key properties of 4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(3-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid?
4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(3-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 459.53 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxymethyl)-2-ethyl-6-[(3-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).