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

C21H27ClN4O2 — CID 166221598

IUPAC[4-[1-(4-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCCCC2)N1CCN(C(CO)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H27ClN4O2/c22-16-8-6-15(7-9-16)19(14-27)25-10-12-26(13-11-25)21(28)20-17-4-2-1-3-5-18(17)23-24-20/h6-9,19,27H,1-5,10-14H2,(H,23,24)
InChIKeyCDFILOFLSXAQTC-UHFFFAOYSA-N
MW402.93 g/mol
LogP2.82
Rot. Bonds4

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

[4-[1-(4-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone (PubChem CID 166221598) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is [4-[1-(4-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[1-(4-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone
PubChem CID166221598
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name[4-[1-(4-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone
SMILESO=C(c1n[nH]c2c1CCCCC2)N1CCN(C(CO)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H27ClN4O2/c22-16-8-6-15(7-9-16)19(14-27)25-10-12-26(13-11-25)21(28)20-17-4-2-1-3-5-18(17)23-24-20/h6-9,19,27H,1-5,10-14H2,(H,23,24)
InChIKeyCDFILOFLSXAQTC-UHFFFAOYSA-N
XLogP2.82
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 75489364
2-(4-chlorophenyl)-6-[4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]pyridazin-3-one
CID 53081900
(4-methylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 53017418
[(2R)-2-(4-chlorophenyl)morpholin-4-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 94936140
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 126804835
furan-3-yl-[4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 134712403
1-[4-[4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 46921350
N-[2-(4-methylpiperazin-1-yl)-2-phenylethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 110621461
ethyl 4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperazine-1-carboxylate
CID 110388853
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 126769513
3,4-dihydro-1H-isoquinolin-2-yl(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 7694246
(4-pyrimidin-2-ylpiperazin-1-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 110388861

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone?
The IUPAC name of [4-[1-(4-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone (CID 166221598) is [4-[1-(4-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone.
What is the SMILES notation for [4-[1-(4-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone?
The canonical SMILES for [4-[1-(4-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone is O=C(c1n[nH]c2c1CCCCC2)N1CCN(C(CO)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[1-(4-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone?
The InChIKey is CDFILOFLSXAQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c22-16-8-6-15(7-9-16)19(14-27)25-10-12-26(13-11-25)21(28)20-17-4-2-1-3-5-18(17)23-24-20/h6-9,19,27H,1-5,10-14H2,(H,23,24).
What are the key properties of [4-[1-(4-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone?
[4-[1-(4-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone has a molecular weight of 402.93 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl)methanone is sourced from PubChem (CID 166221598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).