(E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide

C29H25N5O2 — CID 1345642

IUPAC(E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
SMILESCc1c(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H25N5O2/c1-21-27(29(36)34(32(21)2)25-16-10-5-11-17-25)30-26(35)19-18-23-20-33(24-14-8-4-9-15-24)31-28(23)22-12-6-3-7-13-22/h3-20H,1-2H3,(H,30,35)/b19-18+
InChIKeyAFHBLMPRYKUCQB-VHEBQXMUSA-N
MW475.55 g/mol
LogP4.99
Rot. Bonds6

About (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide

(E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide (PubChem CID 1345642) has the molecular formula C29H25N5O2 and a molecular weight of 475.55 g/mol. Its IUPAC name is (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
PubChem CID1345642
Molecular FormulaC29H25N5O2
Molecular Weight475.55 g/mol
Exact Mass475.20
IUPAC Name(E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
SMILESCc1c(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H25N5O2/c1-21-27(29(36)34(32(21)2)25-16-10-5-11-17-25)30-26(35)19-18-23-20-33(24-14-8-4-9-15-24)31-28(23)22-12-6-3-7-13-22/h3-20H,1-2H3,(H,30,35)/b19-18+
InChIKeyAFHBLMPRYKUCQB-VHEBQXMUSA-N
XLogP4.99
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.99
H-Bond Donors ≤ 51
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 (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide (CID 1345642) is (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide is Cc1c(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is AFHBLMPRYKUCQB-VHEBQXMUSA-N. The full InChI is InChI=1S/C29H25N5O2/c1-21-27(29(36)34(32(21)2)25-16-10-5-11-17-25)30-26(35)19-18-23-20-33(24-14-8-4-9-15-24)31-28(23)22-12-6-3-7-13-22/h3-20H,1-2H3,(H,30,35)/b19-18+.
What are the key properties of (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide?
(E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 475.55 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 1345642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).