(8aS)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C12H19ClN4 — CID 124755288

IUPAC(8aS)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCc1[nH]nc(CN2CCN3CCC[C@H]3C2)c1Cl
InChIInChI=1S/C12H19ClN4/c1-9-12(13)11(15-14-9)8-16-5-6-17-4-2-3-10(17)7-16/h10H,2-8H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyQBAPXQKEEPXKQB-JTQLQIEISA-N
MW254.76 g/mol
LogP1.65
Rot. Bonds2

About (8aS)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(8aS)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 124755288) has the molecular formula C12H19ClN4 and a molecular weight of 254.76 g/mol. Its IUPAC name is (8aS)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(8aS)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID124755288
Molecular FormulaC12H19ClN4
Molecular Weight254.76 g/mol
Exact Mass254.13
IUPAC Name(8aS)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCc1[nH]nc(CN2CCN3CCC[C@H]3C2)c1Cl
InChIInChI=1S/C12H19ClN4/c1-9-12(13)11(15-14-9)8-16-5-6-17-4-2-3-10(17)7-16/h10H,2-8H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyQBAPXQKEEPXKQB-JTQLQIEISA-N
XLogP1.65
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8aS)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aS)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (8aS)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 124755288) is (8aS)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (8aS)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (8aS)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is Cc1[nH]nc(CN2CCN3CCC[C@H]3C2)c1Cl.
What is the InChIKey of (8aS)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is QBAPXQKEEPXKQB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19ClN4/c1-9-12(13)11(15-14-9)8-16-5-6-17-4-2-3-10(17)7-16/h10H,2-8H2,1H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (8aS)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(8aS)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 254.76 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 124755288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).