1-[3-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1-hydroxycyclobutyl)ethanone;oxalic acid

C20H29N3O7 — CID 155870176

IUPAC1-[3-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1-hydroxycyclobutyl)ethanone;oxalic acid
SMILESCn1nc(COCC2CC2)c2c1CCN(C(=O)CC1(O)CCC1)C2.O=C(O)C(=O)O
InChIInChI=1S/C18H27N3O3.C2H2O4/c1-20-16-5-8-21(17(22)9-18(23)6-2-7-18)10-14(16)15(19-20)12-24-11-13-3-4-13;3-1(4)2(5)6/h13,23H,2-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyXJWZFSRBRVQXPQ-UHFFFAOYSA-N
MW423.47 g/mol
LogP0.69
Rot. Bonds6

About 1-[3-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1-hydroxycyclobutyl)ethanone;oxalic acid

1-[3-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1-hydroxycyclobutyl)ethanone;oxalic acid (PubChem CID 155870176) has the molecular formula C20H29N3O7 and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1-hydroxycyclobutyl)ethanone;oxalic acid.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1-hydroxycyclobutyl)ethanone;oxalic acid
PubChem CID155870176
Molecular FormulaC20H29N3O7
Molecular Weight423.47 g/mol
Exact Mass423.20
IUPAC Name1-[3-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1-hydroxycyclobutyl)ethanone;oxalic acid
SMILESCn1nc(COCC2CC2)c2c1CCN(C(=O)CC1(O)CCC1)C2.O=C(O)C(=O)O
InChIInChI=1S/C18H27N3O3.C2H2O4/c1-20-16-5-8-21(17(22)9-18(23)6-2-7-18)10-14(16)15(19-20)12-24-11-13-3-4-13;3-1(4)2(5)6/h13,23H,2-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyXJWZFSRBRVQXPQ-UHFFFAOYSA-N
XLogP0.69
TPSA142.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(1H-pyrrol-2-yl)propan-1-one;oxalic acid
CID 155870492
[3-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(3,3-difluorocyclobutyl)methanone
CID 131696889
3-(cyclopropylmethoxymethyl)-5-(furan-2-ylmethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 118742264
3-(cyclopropylmethoxymethyl)-1-methyl-5-pyrazin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 97405725
1-[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-phenylpropan-1-one
CID 46390314
3-(cyclopropylmethoxymethyl)-5-(furan-2-ylmethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 97405724
1-[3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one
CID 53018218
2-(1-hydroxycyclohexyl)-1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone
CID 111540560
[3-(methoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]methanone
CID 131696202
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-[1-methyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]butane-1,4-dione
CID 53017967
N-[2-[5-(2-cyclopentylacetyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]ethyl]pyridine-2-carboxamide
CID 155881998
3-(cyclopropylmethoxymethyl)-1-methyl-6-[(5-methylthiophen-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 118744333

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1-hydroxycyclobutyl)ethanone;oxalic acid?
The IUPAC name of 1-[3-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1-hydroxycyclobutyl)ethanone;oxalic acid (CID 155870176) is 1-[3-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1-hydroxycyclobutyl)ethanone;oxalic acid.
What is the SMILES notation for 1-[3-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1-hydroxycyclobutyl)ethanone;oxalic acid?
The canonical SMILES for 1-[3-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1-hydroxycyclobutyl)ethanone;oxalic acid is Cn1nc(COCC2CC2)c2c1CCN(C(=O)CC1(O)CCC1)C2.O=C(O)C(=O)O.
What is the InChIKey of 1-[3-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1-hydroxycyclobutyl)ethanone;oxalic acid?
The InChIKey is XJWZFSRBRVQXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3.C2H2O4/c1-20-16-5-8-21(17(22)9-18(23)6-2-7-18)10-14(16)15(19-20)12-24-11-13-3-4-13;3-1(4)2(5)6/h13,23H,2-12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[3-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1-hydroxycyclobutyl)ethanone;oxalic acid?
1-[3-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1-hydroxycyclobutyl)ethanone;oxalic acid has a molecular weight of 423.47 g/mol, XLogP of 0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(1-hydroxycyclobutyl)ethanone;oxalic acid is sourced from PubChem (CID 155870176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).