(2,2-dichloro-1-methylcyclopropyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone

C14H17Cl2N3O — CID 43020731

IUPAC(2,2-dichloro-1-methylcyclopropyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESCC1(C(=O)N2CCN(c3ccncc3)CC2)CC1(Cl)Cl
InChIInChI=1S/C14H17Cl2N3O/c1-13(10-14(13,15)16)12(20)19-8-6-18(7-9-19)11-2-4-17-5-3-11/h2-5H,6-10H2,1H3
InChIKeyZUUTZCVXUVXGNM-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.31
Rot. Bonds2

About (2,2-dichloro-1-methylcyclopropyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone

(2,2-dichloro-1-methylcyclopropyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone (PubChem CID 43020731) has the molecular formula C14H17Cl2N3O and a molecular weight of 314.22 g/mol. Its IUPAC name is (2,2-dichloro-1-methylcyclopropyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2,2-dichloro-1-methylcyclopropyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
PubChem CID43020731
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name(2,2-dichloro-1-methylcyclopropyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
SMILESCC1(C(=O)N2CCN(c3ccncc3)CC2)CC1(Cl)Cl
InChIInChI=1S/C14H17Cl2N3O/c1-13(10-14(13,15)16)12(20)19-8-6-18(7-9-19)11-2-4-17-5-3-11/h2-5H,6-10H2,1H3
InChIKeyZUUTZCVXUVXGNM-UHFFFAOYSA-N
XLogP2.31
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 41138717
[(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 41038064
[(1S)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 99932161
[1-(4-chlorophenyl)cyclopropyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31564704
methyl 2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetate
CID 67665335
(4-tert-butylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228417
cyclopropyl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 110868344
(2,2-dichloro-1-methylcyclopropyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 51163234
3-amino-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
CID 22945719
N-propyl-4-pyridin-4-ylpiperazine-1-carboxamide
CID 47117590
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092
[4-(methylsulfanylmethyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9254824

Frequently Asked Questions

What is the IUPAC name of (2,2-dichloro-1-methylcyclopropyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of (2,2-dichloro-1-methylcyclopropyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone (CID 43020731) is (2,2-dichloro-1-methylcyclopropyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (2,2-dichloro-1-methylcyclopropyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for (2,2-dichloro-1-methylcyclopropyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone is CC1(C(=O)N2CCN(c3ccncc3)CC2)CC1(Cl)Cl.
What is the InChIKey of (2,2-dichloro-1-methylcyclopropyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone?
The InChIKey is ZUUTZCVXUVXGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O/c1-13(10-14(13,15)16)12(20)19-8-6-18(7-9-19)11-2-4-17-5-3-11/h2-5H,6-10H2,1H3.
What are the key properties of (2,2-dichloro-1-methylcyclopropyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone?
(2,2-dichloro-1-methylcyclopropyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone has a molecular weight of 314.22 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dichloro-1-methylcyclopropyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 43020731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).