(E)-1-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one

C31H25N5O3 — CID 45277746

IUPAC(E)-1-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccccc2)cc1C(=O)c1ccccc1
InChIInChI=1S/C31H25N5O3/c1-34(2)19-18-27(37)28-25(20-35(32-28)23-14-8-4-9-15-23)31(39)29-26(30(38)22-12-6-3-7-13-22)21-36(33-29)24-16-10-5-11-17-24/h3-21H,1-2H3/b19-18+
InChIKeyQEQOJMDAPLWTNF-VHEBQXMUSA-N
MW515.57 g/mol
LogP4.78
Rot. Bonds9

About (E)-1-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one

(E)-1-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one (PubChem CID 45277746) has the molecular formula C31H25N5O3 and a molecular weight of 515.57 g/mol. Its IUPAC name is (E)-1-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one
PubChem CID45277746
Molecular FormulaC31H25N5O3
Molecular Weight515.57 g/mol
Exact Mass515.20
IUPAC Name(E)-1-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccccc2)cc1C(=O)c1ccccc1
InChIInChI=1S/C31H25N5O3/c1-34(2)19-18-27(37)28-25(20-35(32-28)23-14-8-4-9-15-23)31(39)29-26(30(38)22-12-6-3-7-13-22)21-36(33-29)24-16-10-5-11-17-24/h3-21H,1-2H3/b19-18+
InChIKeyQEQOJMDAPLWTNF-VHEBQXMUSA-N
XLogP4.78
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (E)-1-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one (CID 45277746) is (E)-1-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C/C(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccccc2)cc1C(=O)c1ccccc1.
What is the InChIKey of (E)-1-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is QEQOJMDAPLWTNF-VHEBQXMUSA-N. The full InChI is InChI=1S/C31H25N5O3/c1-34(2)19-18-27(37)28-25(20-35(32-28)23-14-8-4-9-15-23)31(39)29-26(30(38)22-12-6-3-7-13-22)21-36(33-29)24-16-10-5-11-17-24/h3-21H,1-2H3/b19-18+.
What are the key properties of (E)-1-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one?
(E)-1-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 515.57 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 45277746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).