(4S)-1-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-3,3,4-trimethylpiperidin-4-ol

C18H24ClN3O — CID 72878485

IUPAC(4S)-1-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-3,3,4-trimethylpiperidin-4-ol
SMILESCC1(C)CN(Cc2cnn(-c3ccccc3Cl)c2)CC[C@]1(C)O
InChIInChI=1S/C18H24ClN3O/c1-17(2)13-21(9-8-18(17,3)23)11-14-10-20-22(12-14)16-7-5-4-6-15(16)19/h4-7,10,12,23H,8-9,11,13H2,1-3H3/t18-/m0/s1
InChIKeyFGVIAROYWHZVRQ-SFHVURJKSA-N
MW333.86 g/mol
LogP3.51
Rot. Bonds3

About (4S)-1-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-3,3,4-trimethylpiperidin-4-ol

(4S)-1-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-3,3,4-trimethylpiperidin-4-ol (PubChem CID 72878485) has the molecular formula C18H24ClN3O and a molecular weight of 333.86 g/mol. Its IUPAC name is (4S)-1-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-3,3,4-trimethylpiperidin-4-ol.

Molecular Properties

Compound Name(4S)-1-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-3,3,4-trimethylpiperidin-4-ol
PubChem CID72878485
Molecular FormulaC18H24ClN3O
Molecular Weight333.86 g/mol
Exact Mass333.16
IUPAC Name(4S)-1-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-3,3,4-trimethylpiperidin-4-ol
SMILESCC1(C)CN(Cc2cnn(-c3ccccc3Cl)c2)CC[C@]1(C)O
InChIInChI=1S/C18H24ClN3O/c1-17(2)13-21(9-8-18(17,3)23)11-14-10-20-22(12-14)16-7-5-4-6-15(16)19/h4-7,10,12,23H,8-9,11,13H2,1-3H3/t18-/m0/s1
InChIKeyFGVIAROYWHZVRQ-SFHVURJKSA-N
XLogP3.51
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]thiomorpholine
CID 77097579
(7S,9aR)-7-benzyl-2-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56853964
(4aR,7aS)-4-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-1-methyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70704984
(7S,9aR)-2-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-7-methyl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856996
(4S)-1-[[6-(dimethylamino)-3-pyridinyl]methyl]-3,3,4-trimethylpiperidin-4-ol
CID 72935923
(2R)-1-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
CID 91782065
(4S)-4-(methoxymethyl)-3,3-dimethyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]piperidin-4-ol
CID 72902481
1-[1-(2-chlorophenyl)pyrazol-4-yl]propan-2-amine
CID 83896850
2-[4-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 45210237
2-[(2R)-4-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-1-(1-propan-2-ylpiperidin-4-yl)piperazin-2-yl]ethanol
CID 98579376
(3S,4R)-1-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134711836
1-[1-(2-chlorophenyl)pyrazol-4-yl]-N-[[1-(methoxymethyl)cyclobutyl]methyl]methanamine
CID 131908261

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-3,3,4-trimethylpiperidin-4-ol?
The IUPAC name of (4S)-1-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-3,3,4-trimethylpiperidin-4-ol (CID 72878485) is (4S)-1-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-3,3,4-trimethylpiperidin-4-ol.
What is the SMILES notation for (4S)-1-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-3,3,4-trimethylpiperidin-4-ol?
The canonical SMILES for (4S)-1-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-3,3,4-trimethylpiperidin-4-ol is CC1(C)CN(Cc2cnn(-c3ccccc3Cl)c2)CC[C@]1(C)O.
What is the InChIKey of (4S)-1-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-3,3,4-trimethylpiperidin-4-ol?
The InChIKey is FGVIAROYWHZVRQ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24ClN3O/c1-17(2)13-21(9-8-18(17,3)23)11-14-10-20-22(12-14)16-7-5-4-6-15(16)19/h4-7,10,12,23H,8-9,11,13H2,1-3H3/t18-/m0/s1.
What are the key properties of (4S)-1-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-3,3,4-trimethylpiperidin-4-ol?
(4S)-1-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-3,3,4-trimethylpiperidin-4-ol has a molecular weight of 333.86 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[[1-(2-chlorophenyl)pyrazol-4-yl]methyl]-3,3,4-trimethylpiperidin-4-ol is sourced from PubChem (CID 72878485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).