[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone

C18H21ClN4O — CID 126804835

IUPAC[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCC2)N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C18H21ClN4O/c19-15-6-2-1-4-13(15)12-22-8-10-23(11-9-22)18(24)17-14-5-3-7-16(14)20-21-17/h1-2,4,6H,3,5,7-12H2,(H,20,21)
InChIKeyRQTWZSXUVKZDRC-UHFFFAOYSA-N
MW344.85 g/mol
LogP2.51
Rot. Bonds3

About [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone

[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone (PubChem CID 126804835) has the molecular formula C18H21ClN4O and a molecular weight of 344.85 g/mol. Its IUPAC name is [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
PubChem CID126804835
Molecular FormulaC18H21ClN4O
Molecular Weight344.85 g/mol
Exact Mass344.14
IUPAC Name[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCC2)N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C18H21ClN4O/c19-15-6-2-1-4-13(15)12-22-8-10-23(11-9-22)18(24)17-14-5-3-7-16(14)20-21-17/h1-2,4,6H,3,5,7-12H2,(H,20,21)
InChIKeyRQTWZSXUVKZDRC-UHFFFAOYSA-N
XLogP2.51
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-chlorophenoxy)piperidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 70744636
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 126769513
[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 86923546
(4-chlorophenyl)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19294991
[4-(1,2-benzoxazol-3-ylmethyl)-1,4-diazepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 46379720
[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 71791958
1-[4-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 75489364
(4-pyrimidin-2-ylpiperazin-1-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 110388861
2-(2-chlorophenyl)-1-[3-(4-propan-2-ylpiperazine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 46076113
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 19294943
(4-phenylazepan-1-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 77090678
ethyl 4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperazine-1-carboxylate
CID 110388853

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
The IUPAC name of [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone (CID 126804835) is [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone.
What is the SMILES notation for [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
The canonical SMILES for [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone is O=C(c1n[nH]c2c1CCC2)N1CCN(Cc2ccccc2Cl)CC1.
What is the InChIKey of [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
The InChIKey is RQTWZSXUVKZDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O/c19-15-6-2-1-4-13(15)12-22-8-10-23(11-9-22)18(24)17-14-5-3-7-16(14)20-21-17/h1-2,4,6H,3,5,7-12H2,(H,20,21).
What are the key properties of [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone?
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone has a molecular weight of 344.85 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone is sourced from PubChem (CID 126804835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).