(E)-3-(2,4-dimethylphenyl)-N-(3-propan-2-yl-1-pyrimidin-2-ylpyrazol-5-yl)prop-2-enamide

C21H23N5O — CID 86901419

IUPAC(E)-3-(2,4-dimethylphenyl)-N-(3-propan-2-yl-1-pyrimidin-2-ylpyrazol-5-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2cc(C(C)C)nn2-c2ncccn2)c(C)c1
InChIInChI=1S/C21H23N5O/c1-14(2)18-13-19(26(25-18)21-22-10-5-11-23-21)24-20(27)9-8-17-7-6-15(3)12-16(17)4/h5-14H,1-4H3,(H,24,27)/b9-8+
InChIKeyYKUJCFVBIWVAFI-CMDGGOBGSA-N
MW361.45 g/mol
LogP4.05
Rot. Bonds5

About (E)-3-(2,4-dimethylphenyl)-N-(3-propan-2-yl-1-pyrimidin-2-ylpyrazol-5-yl)prop-2-enamide

(E)-3-(2,4-dimethylphenyl)-N-(3-propan-2-yl-1-pyrimidin-2-ylpyrazol-5-yl)prop-2-enamide (PubChem CID 86901419) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is (E)-3-(2,4-dimethylphenyl)-N-(3-propan-2-yl-1-pyrimidin-2-ylpyrazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dimethylphenyl)-N-(3-propan-2-yl-1-pyrimidin-2-ylpyrazol-5-yl)prop-2-enamide
PubChem CID86901419
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name(E)-3-(2,4-dimethylphenyl)-N-(3-propan-2-yl-1-pyrimidin-2-ylpyrazol-5-yl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)Nc2cc(C(C)C)nn2-c2ncccn2)c(C)c1
InChIInChI=1S/C21H23N5O/c1-14(2)18-13-19(26(25-18)21-22-10-5-11-23-21)24-20(27)9-8-17-7-6-15(3)12-16(17)4/h5-14H,1-4H3,(H,24,27)/b9-8+
InChIKeyYKUJCFVBIWVAFI-CMDGGOBGSA-N
XLogP4.05
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-tert-butyl-1-pyrimidin-2-ylpyrazol-5-yl)-3-(2,3-dichlorophenyl)prop-2-enamide
CID 56573444
3-(2,4-dimethylphenyl)-N-(5-methyl-1H-pyrazol-3-yl)prop-2-enamide
CID 78952320
N-[2-[[(Z)-3-(2,4-dimethylphenyl)prop-2-enoyl]amino]ethyl]-3-hydroxypyridine-2-carboxamide
CID 98497432
3-(2,4-dimethylphenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79253091
(E)-3-(2,4-dimethylphenyl)-N-thiophen-3-ylprop-2-enamide
CID 86973808
(E)-3-(2,4-dimethylphenyl)-N-[4-(tetrazol-1-yl)phenyl]prop-2-enamide
CID 167933207
(E)-3-(2,4-dimethylphenyl)-N-[(2-methoxy-3-pyridinyl)methyl]prop-2-enamide
CID 46585283
(E)-3-(2,4-dimethylphenyl)-N-(5-propyl-1H-pyrazol-3-yl)prop-2-enamide
CID 115621226
(E)-3-(2,4-dimethylphenyl)-N-[2-(1H-imidazol-2-yl)ethyl]prop-2-enamide
CID 115668495
3-(2,4-dimethylphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4615195
N-(3-propan-2-yl-1-pyrimidin-2-ylpyrazol-5-yl)-2-pyrrolidin-2-ylacetamide
CID 119778033
(E)-3-(2,4-dimethylphenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]prop-2-enamide
CID 103856185

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethylphenyl)-N-(3-propan-2-yl-1-pyrimidin-2-ylpyrazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dimethylphenyl)-N-(3-propan-2-yl-1-pyrimidin-2-ylpyrazol-5-yl)prop-2-enamide (CID 86901419) is (E)-3-(2,4-dimethylphenyl)-N-(3-propan-2-yl-1-pyrimidin-2-ylpyrazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dimethylphenyl)-N-(3-propan-2-yl-1-pyrimidin-2-ylpyrazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dimethylphenyl)-N-(3-propan-2-yl-1-pyrimidin-2-ylpyrazol-5-yl)prop-2-enamide is Cc1ccc(/C=C/C(=O)Nc2cc(C(C)C)nn2-c2ncccn2)c(C)c1.
What is the InChIKey of (E)-3-(2,4-dimethylphenyl)-N-(3-propan-2-yl-1-pyrimidin-2-ylpyrazol-5-yl)prop-2-enamide?
The InChIKey is YKUJCFVBIWVAFI-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H23N5O/c1-14(2)18-13-19(26(25-18)21-22-10-5-11-23-21)24-20(27)9-8-17-7-6-15(3)12-16(17)4/h5-14H,1-4H3,(H,24,27)/b9-8+.
What are the key properties of (E)-3-(2,4-dimethylphenyl)-N-(3-propan-2-yl-1-pyrimidin-2-ylpyrazol-5-yl)prop-2-enamide?
(E)-3-(2,4-dimethylphenyl)-N-(3-propan-2-yl-1-pyrimidin-2-ylpyrazol-5-yl)prop-2-enamide has a molecular weight of 361.45 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethylphenyl)-N-(3-propan-2-yl-1-pyrimidin-2-ylpyrazol-5-yl)prop-2-enamide is sourced from PubChem (CID 86901419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).