1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine

C18H22ClN5O2 — CID 66854723

IUPAC1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine
SMILESCc1nn(C)c(N2CCN(C/C=C/c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H22ClN5O2/c1-14-17(24(25)26)18(21(2)20-14)23-12-10-22(11-13-23)9-3-4-15-5-7-16(19)8-6-15/h3-8H,9-13H2,1-2H3/b4-3+
InChIKeyLXTMTOITZWGTEY-ONEGZZNKSA-N
MW375.86 g/mol
LogP3.13
Rot. Bonds5

About 1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine

1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine (PubChem CID 66854723) has the molecular formula C18H22ClN5O2 and a molecular weight of 375.86 g/mol. Its IUPAC name is 1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine.

Molecular Properties

Compound Name1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine
PubChem CID66854723
Molecular FormulaC18H22ClN5O2
Molecular Weight375.86 g/mol
Exact Mass375.15
IUPAC Name1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine
SMILESCc1nn(C)c(N2CCN(C/C=C/c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C18H22ClN5O2/c1-14-17(24(25)26)18(21(2)20-14)23-12-10-22(11-13-23)9-3-4-15-5-7-16(19)8-6-15/h3-8H,9-13H2,1-2H3/b4-3+
InChIKeyLXTMTOITZWGTEY-ONEGZZNKSA-N
XLogP3.13
TPSA67.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine?
The IUPAC name of 1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine (CID 66854723) is 1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine.
What is the SMILES notation for 1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine?
The canonical SMILES for 1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine is Cc1nn(C)c(N2CCN(C/C=C/c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine?
The InChIKey is LXTMTOITZWGTEY-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H22ClN5O2/c1-14-17(24(25)26)18(21(2)20-14)23-12-10-22(11-13-23)9-3-4-15-5-7-16(19)8-6-15/h3-8H,9-13H2,1-2H3/b4-3+.
What are the key properties of 1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine?
1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine has a molecular weight of 375.86 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(1,3-dimethyl-4-nitropyrazol-5-yl)piperazine is sourced from PubChem (CID 66854723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).