(3aS,7aR)-5-methyl-2-(1-methylpyrazole-4-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

C14H20N4O3 — CID 70776662

IUPAC(3aS,7aR)-5-methyl-2-(1-methylpyrazole-4-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@H]2CN(C(=O)c3cnn(C)c3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C14H20N4O3/c1-16-4-3-11-7-18(9-14(11,8-16)13(20)21)12(19)10-5-15-17(2)6-10/h5-6,11H,3-4,7-9H2,1-2H3,(H,20,21)/t11-,14-/m0/s1
InChIKeyMQMPDJUDCDXTIS-FZMZJTMJSA-N
MW292.34 g/mol
LogP-0.10
Rot. Bonds2

About (3aS,7aR)-5-methyl-2-(1-methylpyrazole-4-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

(3aS,7aR)-5-methyl-2-(1-methylpyrazole-4-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (PubChem CID 70776662) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is (3aS,7aR)-5-methyl-2-(1-methylpyrazole-4-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aR)-5-methyl-2-(1-methylpyrazole-4-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
PubChem CID70776662
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name(3aS,7aR)-5-methyl-2-(1-methylpyrazole-4-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@H]2CN(C(=O)c3cnn(C)c3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C14H20N4O3/c1-16-4-3-11-7-18(9-14(11,8-16)13(20)21)12(19)10-5-15-17(2)6-10/h5-6,11H,3-4,7-9H2,1-2H3,(H,20,21)/t11-,14-/m0/s1
InChIKeyMQMPDJUDCDXTIS-FZMZJTMJSA-N
XLogP-0.10
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,7aR)-5-methyl-2-(1-methylpyrazole-4-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid with MolForge

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Related Compounds

[2-cyclobutyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl](1-ethyl-1H-pyrazol-4-yl)methanone
CID 91922269
2-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 72839161
1-methyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72923455
(2R,3R)-2-methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122116895
5-Methyl-1-[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122117096
1-[1-(Difluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 136556171
(3R,5S)-1-[1-(2-methylpropyl)pyrazole-4-carbonyl]-5-(trifluoromethyl)piperidine-3-carboxylic acid
CID 137888380
[4-(Methoxymethyl)-8-methyl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155863480
[4-(Methoxymethyl)-8-propan-2-yl-2,8-diazaspiro[4.5]decan-2-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155865358
2-Fluoro-2-[1-[3-(4-methylpyrazol-1-yl)propanoyl]pyrrolidin-3-yl]acetic acid
CID 167851622
[4-(Hydroxymethyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-8-yl]-(1-methylpyrazol-4-yl)methanone
CID 91921799
2-[(2-Methylpropan-2-yl)oxycarbonyl]-7-[1-(oxan-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 175984109

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-methyl-2-(1-methylpyrazole-4-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The IUPAC name of (3aS,7aR)-5-methyl-2-(1-methylpyrazole-4-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (CID 70776662) is (3aS,7aR)-5-methyl-2-(1-methylpyrazole-4-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.
What is the SMILES notation for (3aS,7aR)-5-methyl-2-(1-methylpyrazole-4-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The canonical SMILES for (3aS,7aR)-5-methyl-2-(1-methylpyrazole-4-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is CN1CC[C@H]2CN(C(=O)c3cnn(C)c3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aR)-5-methyl-2-(1-methylpyrazole-4-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The InChIKey is MQMPDJUDCDXTIS-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-16-4-3-11-7-18(9-14(11,8-16)13(20)21)12(19)10-5-15-17(2)6-10/h5-6,11H,3-4,7-9H2,1-2H3,(H,20,21)/t11-,14-/m0/s1.
What are the key properties of (3aS,7aR)-5-methyl-2-(1-methylpyrazole-4-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
(3aS,7aR)-5-methyl-2-(1-methylpyrazole-4-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of -0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-methyl-2-(1-methylpyrazole-4-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is sourced from PubChem (CID 70776662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).