1H-pyrazol-5-yl-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone

C18H21N5O — CID 124955498

IUPAC1H-pyrazol-5-yl-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone
SMILESO=C(c1ccn[nH]1)N1CCC[C@H](Cc2nccn3cccc23)CC1
InChIInChI=1S/C18H21N5O/c24-18(15-5-7-20-21-15)23-10-1-3-14(6-11-23)13-16-17-4-2-9-22(17)12-8-19-16/h2,4-5,7-9,12,14H,1,3,6,10-11,13H2,(H,20,21)/t14-/m0/s1
InChIKeyFKILIXSJHXPKQI-AWEZNQCLSA-N
MW323.40 g/mol
LogP2.54
Rot. Bonds3

About 1H-pyrazol-5-yl-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone

1H-pyrazol-5-yl-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone (PubChem CID 124955498) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 1H-pyrazol-5-yl-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name1H-pyrazol-5-yl-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone
PubChem CID124955498
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name1H-pyrazol-5-yl-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone
SMILESO=C(c1ccn[nH]1)N1CCC[C@H](Cc2nccn3cccc23)CC1
InChIInChI=1S/C18H21N5O/c24-18(15-5-7-20-21-15)23-10-1-3-14(6-11-23)13-16-17-4-2-9-22(17)12-8-19-16/h2,4-5,7-9,12,14H,1,3,6,10-11,13H2,(H,20,21)/t14-/m0/s1
InChIKeyFKILIXSJHXPKQI-AWEZNQCLSA-N
XLogP2.54
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-yl]-[4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone
CID 110150075
[3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone
CID 124955152
[3-[[3-(dimethylamino)pyrazin-2-yl]methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 110113329
[4-(pyrimidin-2-ylmethyl)piperidin-1-yl]-pyrrolo[1,2-a]pyrazin-1-ylmethanone
CID 110087770
1H-pyrazol-5-yl-[4-(quinolin-8-ylmethyl)piperidin-1-yl]methanone
CID 110098814
1-[[1-(1H-imidazol-5-ylmethyl)azepan-4-yl]methyl]pyrrolo[1,2-a]pyrazine
CID 110098856
1-[(1-pyridin-3-ylsulfonylazepan-4-yl)methyl]pyrrolo[1,2-a]pyrazine
CID 110098861
1H-pyrazol-5-yl-[3-(quinolin-4-ylmethyl)piperidin-1-yl]methanone
CID 110098808
[(3S)-3-[(2-methoxyphenyl)methyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 95174843
[4-(methylaminomethyl)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone;hydrochloride
CID 119544034
1H-imidazol-5-yl-[(6S)-6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124969469
[4-(ethylaminomethyl)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone;hydrochloride
CID 119645537

Frequently Asked Questions

What is the IUPAC name of 1H-pyrazol-5-yl-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone?
The IUPAC name of 1H-pyrazol-5-yl-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone (CID 124955498) is 1H-pyrazol-5-yl-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone.
What is the SMILES notation for 1H-pyrazol-5-yl-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone?
The canonical SMILES for 1H-pyrazol-5-yl-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone is O=C(c1ccn[nH]1)N1CCC[C@H](Cc2nccn3cccc23)CC1.
What is the InChIKey of 1H-pyrazol-5-yl-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone?
The InChIKey is FKILIXSJHXPKQI-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21N5O/c24-18(15-5-7-20-21-15)23-10-1-3-14(6-11-23)13-16-17-4-2-9-22(17)12-8-19-16/h2,4-5,7-9,12,14H,1,3,6,10-11,13H2,(H,20,21)/t14-/m0/s1.
What are the key properties of 1H-pyrazol-5-yl-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone?
1H-pyrazol-5-yl-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone has a molecular weight of 323.40 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazol-5-yl-[(4S)-4-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)azepan-1-yl]methanone is sourced from PubChem (CID 124955498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).