(3aR,6aR)-5-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid

C13H17ClN4O4 — CID 138006188

IUPAC(3aR,6aR)-5-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCn1cc(Cl)c(NC(=O)N2C[C@@H]3COC[C@]3(C(=O)O)C2)n1
InChIInChI=1S/C13H17ClN4O4/c1-2-18-4-9(14)10(16-18)15-12(21)17-3-8-5-22-7-13(8,6-17)11(19)20/h4,8H,2-3,5-7H2,1H3,(H,19,20)(H,15,16,21)/t8-,13-/m1/s1
InChIKeyGASPXJVIHJIZIJ-AMIZOPFISA-N
MW328.76 g/mol
LogP1.12
Rot. Bonds3

About (3aR,6aR)-5-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 138006188) has the molecular formula C13H17ClN4O4 and a molecular weight of 328.76 g/mol. Its IUPAC name is (3aR,6aR)-5-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID138006188
Molecular FormulaC13H17ClN4O4
Molecular Weight328.76 g/mol
Exact Mass328.09
IUPAC Name(3aR,6aR)-5-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCn1cc(Cl)c(NC(=O)N2C[C@@H]3COC[C@]3(C(=O)O)C2)n1
InChIInChI=1S/C13H17ClN4O4/c1-2-18-4-9(14)10(16-18)15-12(21)17-3-8-5-22-7-13(8,6-17)11(19)20/h4,8H,2-3,5-7H2,1H3,(H,19,20)(H,15,16,21)/t8-,13-/m1/s1
InChIKeyGASPXJVIHJIZIJ-AMIZOPFISA-N
XLogP1.12
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,6aR)-5-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aR,6aR)-5-[(1-butyl-5-methylpyrazol-4-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 139020361
(3aR,6aR)-5-[(4-ethyl-3-methoxyphenyl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 146107150
(3aR,6aR)-5-ethyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138039508
(3aR,6aR)-5-[[2-(cyclopropylmethyl)pyrimidin-5-yl]carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 167985224
(3aR,6aR)-5-[[2-(dimethylcarbamoyl)-4-pyridinyl]carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 139020360
(3aR,6aR)-5-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 136583595
(3aR,7aR)-2-[(2-ethylphenyl)carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811980
(3aR,6aR)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138806489
(3aR,6aR)-5-[[4-(carboxymethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138809457
(3aR,6aR)-5-[4-(4-chlorophenyl)butanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138810387
(3aR,6aR)-5-[2-(diethylamino)-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 139599725
(3aS,6aR)-2-[[1-(3-methoxypropyl)-4-methylpyrazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122094635

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid (CID 138006188) is (3aR,6aR)-5-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid is CCn1cc(Cl)c(NC(=O)N2C[C@@H]3COC[C@]3(C(=O)O)C2)n1.
What is the InChIKey of (3aR,6aR)-5-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is GASPXJVIHJIZIJ-AMIZOPFISA-N. The full InChI is InChI=1S/C13H17ClN4O4/c1-2-18-4-9(14)10(16-18)15-12(21)17-3-8-5-22-7-13(8,6-17)11(19)20/h4,8H,2-3,5-7H2,1H3,(H,19,20)(H,15,16,21)/t8-,13-/m1/s1.
What are the key properties of (3aR,6aR)-5-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 328.76 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 138006188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).