2-[2-(4-chloropyrazol-1-yl)ethyl]-5-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C18H27ClN4O2 — CID 156604492

IUPAC2-[2-(4-chloropyrazol-1-yl)ethyl]-5-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)C12CN(CCn3cc(Cl)cn3)CC1CN(C1CCCCC1)C2
InChIInChI=1S/C18H27ClN4O2/c19-15-8-20-23(11-15)7-6-21-9-14-10-22(16-4-2-1-3-5-16)13-18(14,12-21)17(24)25/h8,11,14,16H,1-7,9-10,12-13H2,(H,24,25)
InChIKeyGPFDIESVXMDGIO-UHFFFAOYSA-N
MW366.89 g/mol
LogP2.19
Rot. Bonds5

About 2-[2-(4-chloropyrazol-1-yl)ethyl]-5-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

2-[2-(4-chloropyrazol-1-yl)ethyl]-5-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 156604492) has the molecular formula C18H27ClN4O2 and a molecular weight of 366.89 g/mol. Its IUPAC name is 2-[2-(4-chloropyrazol-1-yl)ethyl]-5-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-chloropyrazol-1-yl)ethyl]-5-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID156604492
Molecular FormulaC18H27ClN4O2
Molecular Weight366.89 g/mol
Exact Mass366.18
IUPAC Name2-[2-(4-chloropyrazol-1-yl)ethyl]-5-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)C12CN(CCn3cc(Cl)cn3)CC1CN(C1CCCCC1)C2
InChIInChI=1S/C18H27ClN4O2/c19-15-8-20-23(11-15)7-6-21-9-14-10-22(16-4-2-1-3-5-16)13-18(14,12-21)17(24)25/h8,11,14,16H,1-7,9-10,12-13H2,(H,24,25)
InChIKeyGPFDIESVXMDGIO-UHFFFAOYSA-N
XLogP2.19
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4-chloropyrazol-1-yl)ethyl]-5-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aR,6aR)-5-cyclopentyl-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72867556
(3aR,6aR)-2-(carboxymethyl)-5-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50974690
(3aS,6aS)-5-cyclohexyl-2-(1,3-thiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72893479
(3aR,9bR)-2-[2-(4-chloropyrazol-1-yl)ethyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72933797
3-(4-chloropyrazol-1-yl)-1-(4-cyclohexyl-1,4-diazepan-1-yl)propan-1-one
CID 70715350
(3aR,6aR)-5-cyclopentyl-2-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72879394
(3aR,6aR)-5-cyclopentyl-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50984251
(3aS,6aS)-2-[2-(2-methylimidazol-1-yl)ethyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72837482
(3aS,6aS)-5-(5-chloro-2-fluorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72883180
(3aR,6aR)-5-(3-chlorobenzoyl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133120155
[(4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)ethyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridin-4a-yl]methanol
CID 56917877
4-[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]benzoic acid
CID 97206519

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloropyrazol-1-yl)ethyl]-5-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of 2-[2-(4-chloropyrazol-1-yl)ethyl]-5-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 156604492) is 2-[2-(4-chloropyrazol-1-yl)ethyl]-5-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for 2-[2-(4-chloropyrazol-1-yl)ethyl]-5-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for 2-[2-(4-chloropyrazol-1-yl)ethyl]-5-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(O)C12CN(CCn3cc(Cl)cn3)CC1CN(C1CCCCC1)C2.
What is the InChIKey of 2-[2-(4-chloropyrazol-1-yl)ethyl]-5-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is GPFDIESVXMDGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O2/c19-15-8-20-23(11-15)7-6-21-9-14-10-22(16-4-2-1-3-5-16)13-18(14,12-21)17(24)25/h8,11,14,16H,1-7,9-10,12-13H2,(H,24,25).
What are the key properties of 2-[2-(4-chloropyrazol-1-yl)ethyl]-5-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
2-[2-(4-chloropyrazol-1-yl)ethyl]-5-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 366.89 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloropyrazol-1-yl)ethyl]-5-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 156604492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).