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

C21H28N4O6 — CID 155870492

IUPAC1-[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
SMILESCn1nc(COCC2CC2)c2c1CCN(C(=O)CCc1ccc[nH]1)C2.O=C(O)C(=O)O
InChIInChI=1S/C19H26N4O2.C2H2O4/c1-22-18-8-10-23(19(24)7-6-15-3-2-9-20-15)11-16(18)17(21-22)13-25-12-14-4-5-14;3-1(4)2(5)6/h2-3,9,14,20H,4-8,10-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyJLXPXYJSPXHHHM-UHFFFAOYSA-N
MW432.48 g/mol
LogP1.35
Rot. Bonds7

About 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

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 (PubChem CID 155870492) has the molecular formula C21H28N4O6 and a molecular weight of 432.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID155870492
Molecular FormulaC21H28N4O6
Molecular Weight432.48 g/mol
Exact Mass432.20
IUPAC Name1-[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
SMILESCn1nc(COCC2CC2)c2c1CCN(C(=O)CCc1ccc[nH]1)C2.O=C(O)C(=O)O
InChIInChI=1S/C19H26N4O2.C2H2O4/c1-22-18-8-10-23(19(24)7-6-15-3-2-9-20-15)11-16(18)17(21-22)13-25-12-14-4-5-14;3-1(4)2(5)6/h2-3,9,14,20H,4-8,10-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyJLXPXYJSPXHHHM-UHFFFAOYSA-N
XLogP1.35
TPSA137.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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]-2-(1-hydroxycyclobutyl)ethanone;oxalic acid
CID 155870176
1-[3-[(2-fluorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-phenylpropan-1-one
CID 46390314
1-[7-(cyclopropylmethoxymethyl)-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(1H-pyrrol-2-yl)propan-1-one
CID 155858194
[3-(cyclopropylmethoxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(3,3-difluorocyclobutyl)methanone
CID 131696889
[3-[2-(dimethylamino)ethoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(1H-pyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155857778
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)-5-(furan-2-ylmethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 97405724
3-(cyclopropylmethoxymethyl)-1-methyl-5-pyrazin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 97405725
N-(4-fluorophenyl)-1-methyl-3-(phenylmethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 53018232
1-[3-[(4-chlorophenyl)methoxymethyl]-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-(3-fluorophenyl)ethanone
CID 50832655
1-(4-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-(1H-pyrrol-2-yl)propan-1-one
CID 131696807
1-[(2S,3R)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-(1H-pyrrol-2-yl)propan-1-one
CID 131689856

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]-3-(1H-pyrrol-2-yl)propan-1-one;oxalic acid?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nc(COCC2CC2)c2c1CCN(C(=O)CCc1ccc[nH]1)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]-3-(1H-pyrrol-2-yl)propan-1-one;oxalic acid?
The InChIKey is JLXPXYJSPXHHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2.C2H2O4/c1-22-18-8-10-23(19(24)7-6-15-3-2-9-20-15)11-16(18)17(21-22)13-25-12-14-4-5-14;3-1(4)2(5)6/h2-3,9,14,20H,4-8,10-13H2,1H3;(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]-3-(1H-pyrrol-2-yl)propan-1-one;oxalic acid?
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 has a molecular weight of 432.48 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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]-3-(1H-pyrrol-2-yl)propan-1-one;oxalic acid is sourced from PubChem (CID 155870492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).