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

C14H19ClN4O3 — CID 72882261

IUPAC(3aS,7aR)-2-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCc1[nH]nc(C(=O)N2C[C@@H]3CCN(C)C[C@]3(C(=O)O)C2)c1Cl
InChIInChI=1S/C14H19ClN4O3/c1-8-10(15)11(17-16-8)12(20)19-5-9-3-4-18(2)6-14(9,7-19)13(21)22/h9H,3-7H2,1-2H3,(H,16,17)(H,21,22)/t9-,14-/m0/s1
InChIKeyDZVRQCPMGOSTNB-XPTSAGLGSA-N
MW326.78 g/mol
LogP0.85
Rot. Bonds2

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

(3aS,7aR)-2-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (PubChem CID 72882261) has the molecular formula C14H19ClN4O3 and a molecular weight of 326.78 g/mol. Its IUPAC name is (3aS,7aR)-2-(4-chloro-5-methyl-1H-pyrazole-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-5-methyl-1H-pyrazole-3-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
PubChem CID72882261
Molecular FormulaC14H19ClN4O3
Molecular Weight326.78 g/mol
Exact Mass326.11
IUPAC Name(3aS,7aR)-2-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCc1[nH]nc(C(=O)N2C[C@@H]3CCN(C)C[C@]3(C(=O)O)C2)c1Cl
InChIInChI=1S/C14H19ClN4O3/c1-8-10(15)11(17-16-8)12(20)19-5-9-3-4-18(2)6-14(9,7-19)13(21)22/h9H,3-7H2,1-2H3,(H,16,17)(H,21,22)/t9-,14-/m0/s1
InChIKeyDZVRQCPMGOSTNB-XPTSAGLGSA-N
XLogP0.85
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-(4-chloro-5-methyl-1H-pyrazole-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-5-methyl-1H-pyrazole-3-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (CID 72882261) is (3aS,7aR)-2-(4-chloro-5-methyl-1H-pyrazole-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-5-methyl-1H-pyrazole-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-5-methyl-1H-pyrazole-3-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is Cc1[nH]nc(C(=O)N2C[C@@H]3CCN(C)C[C@]3(C(=O)O)C2)c1Cl.
What is the InChIKey of (3aS,7aR)-2-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The InChIKey is DZVRQCPMGOSTNB-XPTSAGLGSA-N. The full InChI is InChI=1S/C14H19ClN4O3/c1-8-10(15)11(17-16-8)12(20)19-5-9-3-4-18(2)6-14(9,7-19)13(21)22/h9H,3-7H2,1-2H3,(H,16,17)(H,21,22)/t9-,14-/m0/s1.
What are the key properties of (3aS,7aR)-2-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
(3aS,7aR)-2-(4-chloro-5-methyl-1H-pyrazole-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 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(4-chloro-5-methyl-1H-pyrazole-3-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is sourced from PubChem (CID 72882261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).