1-[(1R,2R,4S)-2-ethyl-2-(4-ethylpiperazine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-pyrazol-1-ylethanone

C20H31N5O2 — CID 146041495

IUPAC1-[(1R,2R,4S)-2-ethyl-2-(4-ethylpiperazine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-pyrazol-1-ylethanone
SMILESCCN1CCN(C(=O)[C@]2(CC)C[C@@H]3CC[C@H]2N3C(=O)Cn2cccn2)CC1
InChIInChI=1S/C20H31N5O2/c1-3-20(19(27)23-12-10-22(4-2)11-13-23)14-16-6-7-17(20)25(16)18(26)15-24-9-5-8-21-24/h5,8-9,16-17H,3-4,6-7,10-15H2,1-2H3/t16-,17+,20+/m0/s1
InChIKeyNLXCBAPDAWNSPL-SQGPQFPESA-N
MW373.50 g/mol
LogP1.21
Rot. Bonds5

About 1-[(1R,2R,4S)-2-ethyl-2-(4-ethylpiperazine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-pyrazol-1-ylethanone

1-[(1R,2R,4S)-2-ethyl-2-(4-ethylpiperazine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-pyrazol-1-ylethanone (PubChem CID 146041495) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[(1R,2R,4S)-2-ethyl-2-(4-ethylpiperazine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[(1R,2R,4S)-2-ethyl-2-(4-ethylpiperazine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-pyrazol-1-ylethanone
PubChem CID146041495
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC Name1-[(1R,2R,4S)-2-ethyl-2-(4-ethylpiperazine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-pyrazol-1-ylethanone
SMILESCCN1CCN(C(=O)[C@]2(CC)C[C@@H]3CC[C@H]2N3C(=O)Cn2cccn2)CC1
InChIInChI=1S/C20H31N5O2/c1-3-20(19(27)23-12-10-22(4-2)11-13-23)14-16-6-7-17(20)25(16)18(26)15-24-9-5-8-21-24/h5,8-9,16-17H,3-4,6-7,10-15H2,1-2H3/t16-,17+,20+/m0/s1
InChIKeyNLXCBAPDAWNSPL-SQGPQFPESA-N
XLogP1.21
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4S)-2-ethyl-2-(4-ethylpiperazine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[(1R,2R,4S)-2-ethyl-2-(4-ethylpiperazine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-pyrazol-1-ylethanone (CID 146041495) is 1-[(1R,2R,4S)-2-ethyl-2-(4-ethylpiperazine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[(1R,2R,4S)-2-ethyl-2-(4-ethylpiperazine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[(1R,2R,4S)-2-ethyl-2-(4-ethylpiperazine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-pyrazol-1-ylethanone is CCN1CCN(C(=O)[C@]2(CC)C[C@@H]3CC[C@H]2N3C(=O)Cn2cccn2)CC1.
What is the InChIKey of 1-[(1R,2R,4S)-2-ethyl-2-(4-ethylpiperazine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-pyrazol-1-ylethanone?
The InChIKey is NLXCBAPDAWNSPL-SQGPQFPESA-N. The full InChI is InChI=1S/C20H31N5O2/c1-3-20(19(27)23-12-10-22(4-2)11-13-23)14-16-6-7-17(20)25(16)18(26)15-24-9-5-8-21-24/h5,8-9,16-17H,3-4,6-7,10-15H2,1-2H3/t16-,17+,20+/m0/s1.
What are the key properties of 1-[(1R,2R,4S)-2-ethyl-2-(4-ethylpiperazine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-pyrazol-1-ylethanone?
1-[(1R,2R,4S)-2-ethyl-2-(4-ethylpiperazine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-pyrazol-1-ylethanone has a molecular weight of 373.50 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4S)-2-ethyl-2-(4-ethylpiperazine-1-carbonyl)-7-azabicyclo[2.2.1]heptan-7-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 146041495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).