1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

C18H24N4O — CID 95206997

IUPAC1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESC[C@H]1c2cccn2CCN1C(=O)CCc1n[nH]c2c1CCCC2
InChIInChI=1S/C18H24N4O/c1-13-17-7-4-10-21(17)11-12-22(13)18(23)9-8-16-14-5-2-3-6-15(14)19-20-16/h4,7,10,13H,2-3,5-6,8-9,11-12H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyNKNNIOZCRHWALM-ZDUSSCGKSA-N
MW312.42 g/mol
LogP2.63
Rot. Bonds3

About 1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (PubChem CID 95206997) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
PubChem CID95206997
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESC[C@H]1c2cccn2CCN1C(=O)CCc1n[nH]c2c1CCCC2
InChIInChI=1S/C18H24N4O/c1-13-17-7-4-10-21(17)11-12-22(13)18(23)9-8-16-14-5-2-3-6-15(14)19-20-16/h4,7,10,13H,2-3,5-6,8-9,11-12H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyNKNNIOZCRHWALM-ZDUSSCGKSA-N
XLogP2.63
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The IUPAC name of 1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (CID 95206997) is 1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The canonical SMILES for 1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is C[C@H]1c2cccn2CCN1C(=O)CCc1n[nH]c2c1CCCC2.
What is the InChIKey of 1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The InChIKey is NKNNIOZCRHWALM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N4O/c1-13-17-7-4-10-21(17)11-12-22(13)18(23)9-8-16-14-5-2-3-6-15(14)19-20-16/h4,7,10,13H,2-3,5-6,8-9,11-12H2,1H3,(H,19,20)/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one has a molecular weight of 312.42 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is sourced from PubChem (CID 95206997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).