[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

C21H27ClN4O2 — CID 78896517

IUPAC[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESO=C(c1nn(-c2ccc(Cl)cc2)c2c1CCCCC2)N1CCN(CCO)CC1
InChIInChI=1S/C21H27ClN4O2/c22-16-6-8-17(9-7-16)26-19-5-3-1-2-4-18(19)20(23-26)21(28)25-12-10-24(11-13-25)14-15-27/h6-9,27H,1-5,10-15H2
InChIKeyPAIYSNSTNZSEDT-UHFFFAOYSA-N
MW402.93 g/mol
LogP2.54
Rot. Bonds4

About [1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 78896517) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
PubChem CID78896517
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESO=C(c1nn(-c2ccc(Cl)cc2)c2c1CCCCC2)N1CCN(CCO)CC1
InChIInChI=1S/C21H27ClN4O2/c22-16-6-8-17(9-7-16)26-19-5-3-1-2-4-18(19)20(23-26)21(28)25-12-10-24(11-13-25)14-15-27/h6-9,27H,1-5,10-15H2
InChIKeyPAIYSNSTNZSEDT-UHFFFAOYSA-N
XLogP2.54
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78893088
[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112832473
(3-aminopiperidin-1-yl)-[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]methanone
CID 119378590
(3-aminopiperidin-1-yl)-[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]methanone;hydrochloride
CID 119378589
(3-chlorophenyl)-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]methanone
CID 55775453
[4-(3,3-dimethylbutyl)piperazin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 55905678
(4-hydroxypiperidin-1-yl)-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone
CID 110895194
2-[4-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 166193065
2,2-dimethyl-1-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]propan-1-one
CID 55774855
phenyl-[4-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)piperazin-1-yl]methanone
CID 46680389
(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 16622795
2-[[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-methylamino]acetic acid
CID 119171786

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 78896517) is [1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is O=C(c1nn(-c2ccc(Cl)cc2)c2c1CCCCC2)N1CCN(CCO)CC1.
What is the InChIKey of [1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The InChIKey is PAIYSNSTNZSEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c22-16-6-8-17(9-7-16)26-19-5-3-1-2-4-18(19)20(23-26)21(28)25-12-10-24(11-13-25)14-15-27/h6-9,27H,1-5,10-15H2.
What are the key properties of [1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 402.93 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 78896517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).