1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrazol-3-yl-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone

C20H28ClN3O2 — CID 134126425

IUPAC1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrazol-3-yl-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone
SMILESO=C(C1NNC2CCCCCC21)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H28ClN3O2/c21-15-8-6-14(7-9-15)20(26)10-12-24(13-11-20)19(25)18-16-4-2-1-3-5-17(16)22-23-18/h6-9,16-18,22-23,26H,1-5,10-13H2
InChIKeyCPKHCGHSKXFGRV-UHFFFAOYSA-N
MW377.92 g/mol
LogP2.58
Rot. Bonds2

About 1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrazol-3-yl-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone

1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrazol-3-yl-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone (PubChem CID 134126425) has the molecular formula C20H28ClN3O2 and a molecular weight of 377.92 g/mol. Its IUPAC name is 1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrazol-3-yl-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrazol-3-yl-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone
PubChem CID134126425
Molecular FormulaC20H28ClN3O2
Molecular Weight377.92 g/mol
Exact Mass377.19
IUPAC Name1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrazol-3-yl-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone
SMILESO=C(C1NNC2CCCCCC21)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H28ClN3O2/c21-15-8-6-14(7-9-15)20(26)10-12-24(13-11-20)19(25)18-16-4-2-1-3-5-17(16)22-23-18/h6-9,16-18,22-23,26H,1-5,10-13H2
InChIKeyCPKHCGHSKXFGRV-UHFFFAOYSA-N
XLogP2.58
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrazol-3-yl-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone with MolForge

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Related Compounds

[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-(5-pyridin-3-ylpyrazolidin-3-yl)methanone
CID 133108799
[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-(1-cycloheptyltriazol-4-yl)methanone
CID 42357046
[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-[(2S)-1-methylazepan-2-yl]methanone
CID 97196456
[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[5-(3,4-dimethoxyphenyl)pyrazolidin-3-yl]methanone
CID 78154311
[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1-(2-methoxyethyl)pyrrolidin-3-yl]methanone
CID 74236646
4-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-1-[(4-chlorophenyl)methyl]pyrrolidin-2-one
CID 42656101
2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N-cyclopentylpropanamide
CID 50983445
[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-[1-(methoxymethyl)cyclobutyl]methanone
CID 74245884
(2-aminophenyl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone
CID 851820
(4aR,4bS,8aS,9aS)-9-(4-chlorophenyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrofluoren-9-ol
CID 92533358
1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-5-(3-oxopiperazin-1-yl)pentane-1,5-dione
CID 127255202
[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-thieno[2,3-c]pyridin-2-ylmethanone
CID 166282515

Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrazol-3-yl-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone?
The IUPAC name of 1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrazol-3-yl-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone (CID 134126425) is 1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrazol-3-yl-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for 1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrazol-3-yl-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for 1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrazol-3-yl-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone is O=C(C1NNC2CCCCCC21)N1CCC(O)(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrazol-3-yl-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone?
The InChIKey is CPKHCGHSKXFGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O2/c21-15-8-6-14(7-9-15)20(26)10-12-24(13-11-20)19(25)18-16-4-2-1-3-5-17(16)22-23-18/h6-9,16-18,22-23,26H,1-5,10-13H2.
What are the key properties of 1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrazol-3-yl-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone?
1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrazol-3-yl-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone has a molecular weight of 377.92 g/mol, XLogP of 2.58, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrazol-3-yl-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 134126425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).