(3aS,6aR)-2-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C14H19ClN4O3 — CID 122016341

IUPAC(3aS,6aR)-2-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCn1cc(Cl)c(CNC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)n1
InChIInChI=1S/C14H19ClN4O3/c1-18-7-10(15)11(17-18)5-16-13(22)19-6-9-3-2-4-14(9,8-19)12(20)21/h7,9H,2-6,8H2,1H3,(H,16,22)(H,20,21)/t9-,14+/m0/s1
InChIKeyKBPQXAPIVMOATP-LKFCYVNXSA-N
MW326.78 g/mol
LogP1.47
Rot. Bonds3

About (3aS,6aR)-2-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122016341) has the molecular formula C14H19ClN4O3 and a molecular weight of 326.78 g/mol. Its IUPAC name is (3aS,6aR)-2-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122016341
Molecular FormulaC14H19ClN4O3
Molecular Weight326.78 g/mol
Exact Mass326.11
IUPAC Name(3aS,6aR)-2-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCn1cc(Cl)c(CNC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)n1
InChIInChI=1S/C14H19ClN4O3/c1-18-7-10(15)11(17-18)5-16-13(22)19-6-9-3-2-4-14(9,8-19)12(20)21/h7,9H,2-6,8H2,1H3,(H,16,22)(H,20,21)/t9-,14+/m0/s1
InChIKeyKBPQXAPIVMOATP-LKFCYVNXSA-N
XLogP1.47
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aR)-2-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122016256
(3aS,6aR)-2-(ethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122052749
(3aS,6aR)-2-[[1-(2-methoxyethyl)pyrazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122013371
(3aS,6aR)-2-[(3-methyl-4-pyridinyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122010964
(3aS,6aR)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122014850
N-[(4-chloro-1-methylpyrazol-3-yl)methyl]-4-cyclobutyloxypiperidine-1-carboxamide
CID 128781624
(3aS,6aR)-2-[[3-(1,2,4-triazol-1-yl)phenyl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122002730
(3aS,6aR)-2-[(4-methyl-2-methylsulfanylphenyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122006139
(3aS,6aR)-2-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122015201
(3aS,6aR)-2-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122005702
(3aS,6aR)-2-[(1-cyclopropylcyclobutyl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122007561
(3aS,6aR)-2-[3-(triazol-1-yl)propylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122009730

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122016341) is (3aS,6aR)-2-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cn1cc(Cl)c(CNC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)n1.
What is the InChIKey of (3aS,6aR)-2-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is KBPQXAPIVMOATP-LKFCYVNXSA-N. The full InChI is InChI=1S/C14H19ClN4O3/c1-18-7-10(15)11(17-18)5-16-13(22)19-6-9-3-2-4-14(9,8-19)12(20)21/h7,9H,2-6,8H2,1H3,(H,16,22)(H,20,21)/t9-,14+/m0/s1.
What are the key properties of (3aS,6aR)-2-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 326.78 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122016341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).