(3aS,6aR)-N-(4-chloro-1-propan-2-ylpyrazol-3-yl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxamide

C14H21ClN4O — CID 138056694

IUPAC(3aS,6aR)-N-(4-chloro-1-propan-2-ylpyrazol-3-yl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxamide
SMILESCC(C)n1cc(Cl)c(NC(=O)[C@]23CCC[C@H]2NCC3)n1
InChIInChI=1S/C14H21ClN4O/c1-9(2)19-8-10(15)12(18-19)17-13(20)14-5-3-4-11(14)16-7-6-14/h8-9,11,16H,3-7H2,1-2H3,(H,17,18,20)/t11-,14+/m1/s1
InChIKeyOTQBCZXNZQSYPJ-RISCZKNCSA-N
MW296.80 g/mol
LogP2.59
Rot. Bonds3

About (3aS,6aR)-N-(4-chloro-1-propan-2-ylpyrazol-3-yl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxamide

(3aS,6aR)-N-(4-chloro-1-propan-2-ylpyrazol-3-yl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxamide (PubChem CID 138056694) has the molecular formula C14H21ClN4O and a molecular weight of 296.80 g/mol. Its IUPAC name is (3aS,6aR)-N-(4-chloro-1-propan-2-ylpyrazol-3-yl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aS,6aR)-N-(4-chloro-1-propan-2-ylpyrazol-3-yl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxamide
PubChem CID138056694
Molecular FormulaC14H21ClN4O
Molecular Weight296.80 g/mol
Exact Mass296.14
IUPAC Name(3aS,6aR)-N-(4-chloro-1-propan-2-ylpyrazol-3-yl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxamide
SMILESCC(C)n1cc(Cl)c(NC(=O)[C@]23CCC[C@H]2NCC3)n1
InChIInChI=1S/C14H21ClN4O/c1-9(2)19-8-10(15)12(18-19)17-13(20)14-5-3-4-11(14)16-7-6-14/h8-9,11,16H,3-7H2,1-2H3,(H,17,18,20)/t11-,14+/m1/s1
InChIKeyOTQBCZXNZQSYPJ-RISCZKNCSA-N
XLogP2.59
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-N-(4-chloro-1-propan-2-ylpyrazol-3-yl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxamide with MolForge

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Related Compounds

6-amino-N-(4-chloro-1-propan-2-ylpyrazol-3-yl)spiro[2.5]octane-2-carboxamide
CID 138011130
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3,4,5,6,7,8,8a-octahydro-1H-cyclohepta[b]pyrrole-3a-carboxamide
CID 167809894
(3aS,6aR)-N-(5-methyl-4-pyridin-3-yl-1H-pyrazol-3-yl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxamide
CID 167827489
(3aR,7aS)-N-[1-(4-propan-2-ylphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[4,3-b]pyrrole-3a-carboxamide
CID 166278183
(3aR,7aS)-N-(5,6,7,8-tetrahydroisoquinolin-1-ylmethyl)-1,2,3,4,5,6,7,7a-octahydroindole-3a-carboxamide
CID 154772699
4-chloro-1-propan-2-ylpyrazole-3-carboxylic acid
CID 19619889
3-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 167782852
(2S)-N-(1-propan-2-ylpyrazol-4-yl)pyrrolidine-2-carboxamide
CID 62902493
2-ethyl-N-(1-propan-2-ylpyrazol-4-yl)pyrrolidine-2-carboxamide
CID 83071376
(2R)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 40622304
N-(4-methyl-1-propan-2-ylpyrazol-3-yl)prop-2-enamide
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N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-chloropyrazol-1-yl)-2-methylpropanamide
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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-N-(4-chloro-1-propan-2-ylpyrazol-3-yl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxamide?
The IUPAC name of (3aS,6aR)-N-(4-chloro-1-propan-2-ylpyrazol-3-yl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxamide (CID 138056694) is (3aS,6aR)-N-(4-chloro-1-propan-2-ylpyrazol-3-yl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aS,6aR)-N-(4-chloro-1-propan-2-ylpyrazol-3-yl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxamide?
The canonical SMILES for (3aS,6aR)-N-(4-chloro-1-propan-2-ylpyrazol-3-yl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxamide is CC(C)n1cc(Cl)c(NC(=O)[C@]23CCC[C@H]2NCC3)n1.
What is the InChIKey of (3aS,6aR)-N-(4-chloro-1-propan-2-ylpyrazol-3-yl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxamide?
The InChIKey is OTQBCZXNZQSYPJ-RISCZKNCSA-N. The full InChI is InChI=1S/C14H21ClN4O/c1-9(2)19-8-10(15)12(18-19)17-13(20)14-5-3-4-11(14)16-7-6-14/h8-9,11,16H,3-7H2,1-2H3,(H,17,18,20)/t11-,14+/m1/s1.
What are the key properties of (3aS,6aR)-N-(4-chloro-1-propan-2-ylpyrazol-3-yl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxamide?
(3aS,6aR)-N-(4-chloro-1-propan-2-ylpyrazol-3-yl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxamide has a molecular weight of 296.80 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-N-(4-chloro-1-propan-2-ylpyrazol-3-yl)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrole-3a-carboxamide is sourced from PubChem (CID 138056694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).