[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonyl)piperazin-1-yl]-naphthalen-1-ylmethanone

C22H22N4O2 — CID 136545627

IUPAC[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonyl)piperazin-1-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cnn2c1CCC2)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C22H22N4O2/c27-21(18-8-3-6-16-5-1-2-7-17(16)18)24-11-13-25(14-12-24)22(28)19-15-23-26-10-4-9-20(19)26/h1-3,5-8,15H,4,9-14H2
InChIKeyKTARUFRGHOALNF-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.58
Rot. Bonds2

About [4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonyl)piperazin-1-yl]-naphthalen-1-ylmethanone

[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonyl)piperazin-1-yl]-naphthalen-1-ylmethanone (PubChem CID 136545627) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is [4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonyl)piperazin-1-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonyl)piperazin-1-yl]-naphthalen-1-ylmethanone
PubChem CID136545627
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonyl)piperazin-1-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cnn2c1CCC2)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C22H22N4O2/c27-21(18-8-3-6-16-5-1-2-7-17(16)18)24-11-13-25(14-12-24)22(28)19-15-23-26-10-4-9-20(19)26/h1-3,5-8,15H,4,9-14H2
InChIKeyKTARUFRGHOALNF-UHFFFAOYSA-N
XLogP2.58
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chlorophenyl)-1-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 86267039
(3-chlorophenyl)-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 86267031
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074720
2-phenyl-1-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl)piperazin-1-yl]butan-1-one
CID 86267037
[4-(5-ethyl-1-phenylpyrazole-4-carbonyl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 38358170
5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 136567474
[4-(1,2-benzoxazol-3-ylmethylsulfonyl)piperazin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone
CID 91629604
2-chloro-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 108569251
1-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 91629592
naphthalen-1-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565762
naphthalen-1-yl-[4-(6-piperidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121053800
[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)methanone
CID 56887001

Frequently Asked Questions

What is the IUPAC name of [4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonyl)piperazin-1-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonyl)piperazin-1-yl]-naphthalen-1-ylmethanone (CID 136545627) is [4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonyl)piperazin-1-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonyl)piperazin-1-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonyl)piperazin-1-yl]-naphthalen-1-ylmethanone is O=C(c1cnn2c1CCC2)N1CCN(C(=O)c2cccc3ccccc23)CC1.
What is the InChIKey of [4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonyl)piperazin-1-yl]-naphthalen-1-ylmethanone?
The InChIKey is KTARUFRGHOALNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c27-21(18-8-3-6-16-5-1-2-7-17(16)18)24-11-13-25(14-12-24)22(28)19-15-23-26-10-4-9-20(19)26/h1-3,5-8,15H,4,9-14H2.
What are the key properties of [4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonyl)piperazin-1-yl]-naphthalen-1-ylmethanone?
[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonyl)piperazin-1-yl]-naphthalen-1-ylmethanone has a molecular weight of 374.44 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonyl)piperazin-1-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 136545627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).