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

C21H22ClN5 — CID 23648274

IUPAC(8aS)-2-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESClc1ccc(-c2[nH]nc(N3CCN4CCC[C@H]4C3)c2-c2ccncc2)cc1
InChIInChI=1S/C21H22ClN5/c22-17-5-3-16(4-6-17)20-19(15-7-9-23-10-8-15)21(25-24-20)27-13-12-26-11-1-2-18(26)14-27/h3-10,18H,1-2,11-14H2,(H,24,25)/t18-/m0/s1
InChIKeyAKMUGCMCOYELTD-SFHVURJKSA-N
MW379.89 g/mol
LogP4.08
Rot. Bonds3

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

(8aS)-2-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 23648274) has the molecular formula C21H22ClN5 and a molecular weight of 379.89 g/mol. Its IUPAC name is (8aS)-2-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(8aS)-2-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID23648274
Molecular FormulaC21H22ClN5
Molecular Weight379.89 g/mol
Exact Mass379.16
IUPAC Name(8aS)-2-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESClc1ccc(-c2[nH]nc(N3CCN4CCC[C@H]4C3)c2-c2ccncc2)cc1
InChIInChI=1S/C21H22ClN5/c22-17-5-3-16(4-6-17)20-19(15-7-9-23-10-8-15)21(25-24-20)27-13-12-26-11-1-2-18(26)14-27/h3-10,18H,1-2,11-14H2,(H,24,25)/t18-/m0/s1
InChIKeyAKMUGCMCOYELTD-SFHVURJKSA-N
XLogP4.08
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8aS)-2-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-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-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (8aS)-2-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 23648274) is (8aS)-2-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (8aS)-2-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (8aS)-2-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is Clc1ccc(-c2[nH]nc(N3CCN4CCC[C@H]4C3)c2-c2ccncc2)cc1.
What is the InChIKey of (8aS)-2-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is AKMUGCMCOYELTD-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22ClN5/c22-17-5-3-16(4-6-17)20-19(15-7-9-23-10-8-15)21(25-24-20)27-13-12-26-11-1-2-18(26)14-27/h3-10,18H,1-2,11-14H2,(H,24,25)/t18-/m0/s1.
What are the key properties of (8aS)-2-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(8aS)-2-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 379.89 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-[5-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-3-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 23648274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).