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

C13H18ClN5O3 — CID 72881144

IUPAC(3aS,7aR)-2-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@H]2CN(C(=O)c3[nH]nc(N)c3Cl)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C13H18ClN5O3/c1-18-3-2-7-4-19(6-13(7,5-18)12(21)22)11(20)9-8(14)10(15)17-16-9/h7H,2-6H2,1H3,(H,21,22)(H3,15,16,17)/t7-,13-/m0/s1
InChIKeyWWDPKGKKZTWHRW-CPFSXVBKSA-N
MW327.77 g/mol
LogP0.12
Rot. Bonds2

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

(3aS,7aR)-2-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (PubChem CID 72881144) has the molecular formula C13H18ClN5O3 and a molecular weight of 327.77 g/mol. Its IUPAC name is (3aS,7aR)-2-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aR)-2-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
PubChem CID72881144
Molecular FormulaC13H18ClN5O3
Molecular Weight327.77 g/mol
Exact Mass327.11
IUPAC Name(3aS,7aR)-2-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@H]2CN(C(=O)c3[nH]nc(N)c3Cl)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C13H18ClN5O3/c1-18-3-2-7-4-19(6-13(7,5-18)12(21)22)11(20)9-8(14)10(15)17-16-9/h7H,2-6H2,1H3,(H,21,22)(H3,15,16,17)/t7-,13-/m0/s1
InChIKeyWWDPKGKKZTWHRW-CPFSXVBKSA-N
XLogP0.12
TPSA115.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

CID 72918920
CID 72918920
CID 72876480
CID 72876480
CID 72882261
CID 72882261
CID 77081098
CID 77081098
CID 97126249
CID 97126249
CID 97126250
CID 97126250
CID 99928700
CID 99928700
CID 99928701
CID 99928701
CID 133110562
CID 133110562
CID 133121861
CID 133121861
CID 156605447
CID 156605447

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The IUPAC name of (3aS,7aR)-2-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (CID 72881144) is (3aS,7aR)-2-(3-amino-4-chloro-1H-pyrazole-5-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-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The canonical SMILES for (3aS,7aR)-2-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is CN1CC[C@H]2CN(C(=O)c3[nH]nc(N)c3Cl)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aR)-2-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The InChIKey is WWDPKGKKZTWHRW-CPFSXVBKSA-N. The full InChI is InChI=1S/C13H18ClN5O3/c1-18-3-2-7-4-19(6-13(7,5-18)12(21)22)11(20)9-8(14)10(15)17-16-9/h7H,2-6H2,1H3,(H,21,22)(H3,15,16,17)/t7-,13-/m0/s1.
What are the key properties of (3aS,7aR)-2-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
(3aS,7aR)-2-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid has a molecular weight of 327.77 g/mol, XLogP of 0.12, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(3-amino-4-chloro-1H-pyrazole-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is sourced from PubChem (CID 72881144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).