(3-benzylazetidin-1-yl)-[(3S)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]methanone

C20H20ClN3O — CID 162385856

IUPAC(3-benzylazetidin-1-yl)-[(3S)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(N1CC(Cc2ccccc2)C1)N1N=CC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3O/c21-18-8-6-17(7-9-18)19-10-11-22-24(19)20(25)23-13-16(14-23)12-15-4-2-1-3-5-15/h1-9,11,16,19H,10,12-14H2/t19-/m0/s1
InChIKeyHUCOHSBICFJAOL-IBGZPJMESA-N
MW353.85 g/mol
LogP4.37
Rot. Bonds3

About (3-benzylazetidin-1-yl)-[(3S)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]methanone

(3-benzylazetidin-1-yl)-[(3S)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 162385856) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is (3-benzylazetidin-1-yl)-[(3S)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

Compound Name(3-benzylazetidin-1-yl)-[(3S)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]methanone
PubChem CID162385856
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name(3-benzylazetidin-1-yl)-[(3S)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]methanone
SMILESO=C(N1CC(Cc2ccccc2)C1)N1N=CC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClN3O/c21-18-8-6-17(7-9-18)19-10-11-22-24(19)20(25)23-13-16(14-23)12-15-4-2-1-3-5-15/h1-9,11,16,19H,10,12-14H2/t19-/m0/s1
InChIKeyHUCOHSBICFJAOL-IBGZPJMESA-N
XLogP4.37
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-benzylazetidin-1-yl)-[(3S)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The IUPAC name of (3-benzylazetidin-1-yl)-[(3S)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]methanone (CID 162385856) is (3-benzylazetidin-1-yl)-[(3S)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]methanone.
What is the SMILES notation for (3-benzylazetidin-1-yl)-[(3S)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The canonical SMILES for (3-benzylazetidin-1-yl)-[(3S)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]methanone is O=C(N1CC(Cc2ccccc2)C1)N1N=CC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3-benzylazetidin-1-yl)-[(3S)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
The InChIKey is HUCOHSBICFJAOL-IBGZPJMESA-N. The full InChI is InChI=1S/C20H20ClN3O/c21-18-8-6-17(7-9-18)19-10-11-22-24(19)20(25)23-13-16(14-23)12-15-4-2-1-3-5-15/h1-9,11,16,19H,10,12-14H2/t19-/m0/s1.
What are the key properties of (3-benzylazetidin-1-yl)-[(3S)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]methanone?
(3-benzylazetidin-1-yl)-[(3S)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 353.85 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzylazetidin-1-yl)-[(3S)-3-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 162385856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).