(E)-N-(4-anilinophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

C21H22N4O — CID 51112475

IUPAC(E)-N-(4-anilinophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1/C=C/C(=O)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C21H22N4O/c1-15-20(16(2)25(3)24-15)13-14-21(26)23-19-11-9-18(10-12-19)22-17-7-5-4-6-8-17/h4-14,22H,1-3H3,(H,23,26)/b14-13+
InChIKeyPZSJNTRDLKKAFL-BUHFOSPRSA-N
MW346.43 g/mol
LogP4.43
Rot. Bonds5

About (E)-N-(4-anilinophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

(E)-N-(4-anilinophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 51112475) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is (E)-N-(4-anilinophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-anilinophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
PubChem CID51112475
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name(E)-N-(4-anilinophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1/C=C/C(=O)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C21H22N4O/c1-15-20(16(2)25(3)24-15)13-14-21(26)23-19-11-9-18(10-12-19)22-17-7-5-4-6-8-17/h4-14,22H,1-3H3,(H,23,26)/b14-13+
InChIKeyPZSJNTRDLKKAFL-BUHFOSPRSA-N
XLogP4.43
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-phenoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26114809
(E)-N-(4-ethylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26697174
(E)-N-(4-propan-2-ylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26288862
(E)-N-[3-(hydroxymethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 60629885
(E)-N-(3-ethynylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 75402487
N-[3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
CID 31516122
(Z)-1-phenyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 92966364
N-(2-fluoro-5-methylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 71904696
(E)-N-(2-pyrrolidin-1-ylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 35358115
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 26086243
(E)-N-[3-(4-methylpyrimidin-2-yl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 75364868
(E)-N-[2-(diethylamino)-2-phenylethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 43048471

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-anilinophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(4-anilinophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (CID 51112475) is (E)-N-(4-anilinophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-anilinophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-anilinophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is Cc1nn(C)c(C)c1/C=C/C(=O)Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of (E)-N-(4-anilinophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is PZSJNTRDLKKAFL-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H22N4O/c1-15-20(16(2)25(3)24-15)13-14-21(26)23-19-11-9-18(10-12-19)22-17-7-5-4-6-8-17/h4-14,22H,1-3H3,(H,23,26)/b14-13+.
What are the key properties of (E)-N-(4-anilinophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
(E)-N-(4-anilinophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 346.43 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-anilinophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 51112475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).