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

C14H19ClN4O3 — CID 72921245

IUPAC(3aS,7aR)-2-(4-chloro-1-methylpyrazole-3-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@H]2CN(C(=O)c3nn(C)cc3Cl)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C14H19ClN4O3/c1-17-4-3-9-5-19(8-14(9,7-17)13(21)22)12(20)11-10(15)6-18(2)16-11/h6,9H,3-5,7-8H2,1-2H3,(H,21,22)/t9-,14-/m0/s1
InChIKeySIADGALSDUYEPV-XPTSAGLGSA-N
MW326.78 g/mol
LogP0.55
Rot. Bonds2

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

(3aS,7aR)-2-(4-chloro-1-methylpyrazole-3-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (PubChem CID 72921245) has the molecular formula C14H19ClN4O3 and a molecular weight of 326.78 g/mol. Its IUPAC name is (3aS,7aR)-2-(4-chloro-1-methylpyrazole-3-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aR)-2-(4-chloro-1-methylpyrazole-3-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
PubChem CID72921245
Molecular FormulaC14H19ClN4O3
Molecular Weight326.78 g/mol
Exact Mass326.11
IUPAC Name(3aS,7aR)-2-(4-chloro-1-methylpyrazole-3-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@H]2CN(C(=O)c3nn(C)cc3Cl)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C14H19ClN4O3/c1-17-4-3-9-5-19(8-14(9,7-17)13(21)22)12(20)11-10(15)6-18(2)16-11/h6,9H,3-5,7-8H2,1-2H3,(H,21,22)/t9-,14-/m0/s1
InChIKeySIADGALSDUYEPV-XPTSAGLGSA-N
XLogP0.55
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-(4-chloro-1-methylpyrazole-3-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The IUPAC name of (3aS,7aR)-2-(4-chloro-1-methylpyrazole-3-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (CID 72921245) is (3aS,7aR)-2-(4-chloro-1-methylpyrazole-3-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.
What is the SMILES notation for (3aS,7aR)-2-(4-chloro-1-methylpyrazole-3-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The canonical SMILES for (3aS,7aR)-2-(4-chloro-1-methylpyrazole-3-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is CN1CC[C@H]2CN(C(=O)c3nn(C)cc3Cl)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aR)-2-(4-chloro-1-methylpyrazole-3-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The InChIKey is SIADGALSDUYEPV-XPTSAGLGSA-N. The full InChI is InChI=1S/C14H19ClN4O3/c1-17-4-3-9-5-19(8-14(9,7-17)13(21)22)12(20)11-10(15)6-18(2)16-11/h6,9H,3-5,7-8H2,1-2H3,(H,21,22)/t9-,14-/m0/s1.
What are the key properties of (3aS,7aR)-2-(4-chloro-1-methylpyrazole-3-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
(3aS,7aR)-2-(4-chloro-1-methylpyrazole-3-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid has a molecular weight of 326.78 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(4-chloro-1-methylpyrazole-3-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is sourced from PubChem (CID 72921245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).