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

C16H24N4O4 — CID 139020361

IUPAC(3aR,6aR)-5-[(1-butyl-5-methylpyrazol-4-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCCCn1ncc(NC(=O)N2C[C@@H]3COC[C@]3(C(=O)O)C2)c1C
InChIInChI=1S/C16H24N4O4/c1-3-4-5-20-11(2)13(6-17-20)18-15(23)19-7-12-8-24-10-16(12,9-19)14(21)22/h6,12H,3-5,7-10H2,1-2H3,(H,18,23)(H,21,22)/t12-,16-/m1/s1
InChIKeyPAYZJVWMJFNXKN-MLGOLLRUSA-N
MW336.39 g/mol
LogP1.56
Rot. Bonds5

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

(3aR,6aR)-5-[(1-butyl-5-methylpyrazol-4-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 139020361) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is (3aR,6aR)-5-[(1-butyl-5-methylpyrazol-4-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-[(1-butyl-5-methylpyrazol-4-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID139020361
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name(3aR,6aR)-5-[(1-butyl-5-methylpyrazol-4-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCCCn1ncc(NC(=O)N2C[C@@H]3COC[C@]3(C(=O)O)C2)c1C
InChIInChI=1S/C16H24N4O4/c1-3-4-5-20-11(2)13(6-17-20)18-15(23)19-7-12-8-24-10-16(12,9-19)14(21)22/h6,12H,3-5,7-10H2,1-2H3,(H,18,23)(H,21,22)/t12-,16-/m1/s1
InChIKeyPAYZJVWMJFNXKN-MLGOLLRUSA-N
XLogP1.56
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-(1-butyl-5-methylpyrazol-4-yl)-3-(2-hydroxypropan-2-yl)azetidine-1-carboxamide
CID 136542623
(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-chloro-1-ethylpyrazol-3-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138006188
N-(1-butyl-5-methylpyrazol-4-yl)-4-methyl-1,4-diazepane-1-carboxamide
CID 75500158
(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-[(4-ethyl-3-methoxyphenyl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 146107150
(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-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 136583595
(3aR,6aR)-5-ethyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138039508
(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-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138806243
(3aR,6aR)-5-(3-phenoxypropanoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138806566

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[(1-butyl-5-methylpyrazol-4-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (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) is (3aR,6aR)-5-[(1-butyl-5-methylpyrazol-4-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-[(1-butyl-5-methylpyrazol-4-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-[(1-butyl-5-methylpyrazol-4-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid is CCCCn1ncc(NC(=O)N2C[C@@H]3COC[C@]3(C(=O)O)C2)c1C.
What is the InChIKey of (3aR,6aR)-5-[(1-butyl-5-methylpyrazol-4-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is PAYZJVWMJFNXKN-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-3-4-5-20-11(2)13(6-17-20)18-15(23)19-7-12-8-24-10-16(12,9-19)14(21)22/h6,12H,3-5,7-10H2,1-2H3,(H,18,23)(H,21,22)/t12-,16-/m1/s1.
What are the key properties of (3aR,6aR)-5-[(1-butyl-5-methylpyrazol-4-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-[(1-butyl-5-methylpyrazol-4-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[(1-butyl-5-methylpyrazol-4-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 139020361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).