1-[(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]piperidine

C21H22Cl3N3 — CID 141166028

IUPAC1-[(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]piperidine
SMILESC[C@@H]1C(N2CCCCC2)=NN(c2ccc(Cl)cc2Cl)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H22Cl3N3/c1-14-20(15-5-7-16(22)8-6-15)27(19-10-9-17(23)13-18(19)24)25-21(14)26-11-3-2-4-12-26/h5-10,13-14,20H,2-4,11-12H2,1H3/t14-,20-/m0/s1
InChIKeyQDSOMQOPDVXXTI-XOBRGWDASA-N
MW422.79 g/mol
LogP6.64
Rot. Bonds2

About 1-[(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]piperidine

1-[(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]piperidine (PubChem CID 141166028) has the molecular formula C21H22Cl3N3 and a molecular weight of 422.79 g/mol. Its IUPAC name is 1-[(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]piperidine.

Molecular Properties

Compound Name1-[(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]piperidine
PubChem CID141166028
Molecular FormulaC21H22Cl3N3
Molecular Weight422.79 g/mol
Exact Mass421.09
IUPAC Name1-[(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]piperidine
SMILESC[C@@H]1C(N2CCCCC2)=NN(c2ccc(Cl)cc2Cl)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C21H22Cl3N3/c1-14-20(15-5-7-16(22)8-6-15)27(19-10-9-17(23)13-18(19)24)25-21(14)26-11-3-2-4-12-26/h5-10,13-14,20H,2-4,11-12H2,1H3/t14-,20-/m0/s1
InChIKeyQDSOMQOPDVXXTI-XOBRGWDASA-N
XLogP6.64
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.79
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]piperidine?
The IUPAC name of 1-[(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]piperidine (CID 141166028) is 1-[(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]piperidine.
What is the SMILES notation for 1-[(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]piperidine?
The canonical SMILES for 1-[(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]piperidine is C[C@@H]1C(N2CCCCC2)=NN(c2ccc(Cl)cc2Cl)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 1-[(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]piperidine?
The InChIKey is QDSOMQOPDVXXTI-XOBRGWDASA-N. The full InChI is InChI=1S/C21H22Cl3N3/c1-14-20(15-5-7-16(22)8-6-15)27(19-10-9-17(23)13-18(19)24)25-21(14)26-11-3-2-4-12-26/h5-10,13-14,20H,2-4,11-12H2,1H3/t14-,20-/m0/s1.
What are the key properties of 1-[(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]piperidine?
1-[(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]piperidine has a molecular weight of 422.79 g/mol, XLogP of 6.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]piperidine is sourced from PubChem (CID 141166028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).