N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-chloro-1H-pyrazole-5-carboxamide

C12H18ClN5O — CID 56740040

IUPACN-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-chloro-1H-pyrazole-5-carboxamide
SMILESCN1CCN2C[C@@H](NC(=O)c3[nH]ncc3Cl)C[C@H]2C1
InChIInChI=1S/C12H18ClN5O/c1-17-2-3-18-6-8(4-9(18)7-17)15-12(19)11-10(13)5-14-16-11/h5,8-9H,2-4,6-7H2,1H3,(H,14,16)(H,15,19)/t8-,9-/m0/s1
InChIKeyDQCFUSWFEYTJMW-IUCAKERBSA-N
MW283.76 g/mol
LogP0.18
Rot. Bonds2

About N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-chloro-1H-pyrazole-5-carboxamide

N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-chloro-1H-pyrazole-5-carboxamide (PubChem CID 56740040) has the molecular formula C12H18ClN5O and a molecular weight of 283.76 g/mol. Its IUPAC name is N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-chloro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-chloro-1H-pyrazole-5-carboxamide
PubChem CID56740040
Molecular FormulaC12H18ClN5O
Molecular Weight283.76 g/mol
Exact Mass283.12
IUPAC NameN-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-chloro-1H-pyrazole-5-carboxamide
SMILESCN1CCN2C[C@@H](NC(=O)c3[nH]ncc3Cl)C[C@H]2C1
InChIInChI=1S/C12H18ClN5O/c1-17-2-3-18-6-8(4-9(18)7-17)15-12(19)11-10(13)5-14-16-11/h5,8-9H,2-4,6-7H2,1H3,(H,14,16)(H,15,19)/t8-,9-/m0/s1
InChIKeyDQCFUSWFEYTJMW-IUCAKERBSA-N
XLogP0.18
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-chloro-1H-pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-chloro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-chloro-1H-pyrazole-5-carboxamide (CID 56740040) is N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-chloro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-chloro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-chloro-1H-pyrazole-5-carboxamide is CN1CCN2C[C@@H](NC(=O)c3[nH]ncc3Cl)C[C@H]2C1.
What is the InChIKey of N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-chloro-1H-pyrazole-5-carboxamide?
The InChIKey is DQCFUSWFEYTJMW-IUCAKERBSA-N. The full InChI is InChI=1S/C12H18ClN5O/c1-17-2-3-18-6-8(4-9(18)7-17)15-12(19)11-10(13)5-14-16-11/h5,8-9H,2-4,6-7H2,1H3,(H,14,16)(H,15,19)/t8-,9-/m0/s1.
What are the key properties of N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-chloro-1H-pyrazole-5-carboxamide?
N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-chloro-1H-pyrazole-5-carboxamide has a molecular weight of 283.76 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-chloro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 56740040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).