(Z)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one

C18H15ClFN5O — CID 6003894

IUPAC(Z)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCN(C)/C=C(\C(=O)c1ccc(F)cc1)c1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClFN5O/c1-24(2)11-16(17(26)12-3-7-14(20)8-4-12)18-21-22-23-25(18)15-9-5-13(19)6-10-15/h3-11H,1-2H3/b16-11+
InChIKeyFVRQEHMRBBMPKC-LFIBNONCSA-N
MW371.80 g/mol
LogP3.24
Rot. Bonds5

About (Z)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one

(Z)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 6003894) has the molecular formula C18H15ClFN5O and a molecular weight of 371.80 g/mol. Its IUPAC name is (Z)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one
PubChem CID6003894
Molecular FormulaC18H15ClFN5O
Molecular Weight371.80 g/mol
Exact Mass371.09
IUPAC Name(Z)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCN(C)/C=C(\C(=O)c1ccc(F)cc1)c1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClFN5O/c1-24(2)11-16(17(26)12-3-7-14(20)8-4-12)18-21-22-23-25(18)15-9-5-13(19)6-10-15/h3-11H,1-2H3/b16-11+
InChIKeyFVRQEHMRBBMPKC-LFIBNONCSA-N
XLogP3.24
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.80
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (Z)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one (CID 6003894) is (Z)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one is CN(C)/C=C(\C(=O)c1ccc(F)cc1)c1nnnn1-c1ccc(Cl)cc1.
What is the InChIKey of (Z)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is FVRQEHMRBBMPKC-LFIBNONCSA-N. The full InChI is InChI=1S/C18H15ClFN5O/c1-24(2)11-16(17(26)12-3-7-14(20)8-4-12)18-21-22-23-25(18)15-9-5-13(19)6-10-15/h3-11H,1-2H3/b16-11+.
What are the key properties of (Z)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one?
(Z)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 371.80 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[1-(4-chlorophenyl)tetrazol-5-yl]-3-(dimethylamino)-1-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 6003894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).