(E)-N-[3-(4-methylpyrimidin-2-yl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

C20H21N5O — CID 75364868

IUPAC(E)-N-[3-(4-methylpyrimidin-2-yl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1ccnc(-c2cccc(NC(=O)/C=C/c3c(C)nn(C)c3C)c2)n1
InChIInChI=1S/C20H21N5O/c1-13-10-11-21-20(22-13)16-6-5-7-17(12-16)23-19(26)9-8-18-14(2)24-25(4)15(18)3/h5-12H,1-4H3,(H,23,26)/b9-8+
InChIKeySMCBMBCGUMCFQY-CMDGGOBGSA-N
MW347.42 g/mol
LogP3.45
Rot. Bonds4

About (E)-N-[3-(4-methylpyrimidin-2-yl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

(E)-N-[3-(4-methylpyrimidin-2-yl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 75364868) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is (E)-N-[3-(4-methylpyrimidin-2-yl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(4-methylpyrimidin-2-yl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
PubChem CID75364868
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name(E)-N-[3-(4-methylpyrimidin-2-yl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1ccnc(-c2cccc(NC(=O)/C=C/c3c(C)nn(C)c3C)c2)n1
InChIInChI=1S/C20H21N5O/c1-13-10-11-21-20(22-13)16-6-5-7-17(12-16)23-19(26)9-8-18-14(2)24-25(4)15(18)3/h5-12H,1-4H3,(H,23,26)/b9-8+
InChIKeySMCBMBCGUMCFQY-CMDGGOBGSA-N
XLogP3.45
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.45
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-(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
(E)-N-(4-anilinophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 51112475
N-[3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]phenyl]thiophene-2-carboxamide
CID 31516122
(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-(4-phenoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26114809
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(3-methylsulfanylphenyl)prop-2-enamide
CID 51309340
N-(2-fluoro-5-methylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 71904696
methyl 2,3-dimethyl-5-[[(Z)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]benzoate
CID 97462631
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-fluorophenyl)prop-2-enamide
CID 26086463
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]prop-2-enamide
CID 26956006

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(4-methylpyrimidin-2-yl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[3-(4-methylpyrimidin-2-yl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (CID 75364868) is (E)-N-[3-(4-methylpyrimidin-2-yl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(4-methylpyrimidin-2-yl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-(4-methylpyrimidin-2-yl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is Cc1ccnc(-c2cccc(NC(=O)/C=C/c3c(C)nn(C)c3C)c2)n1.
What is the InChIKey of (E)-N-[3-(4-methylpyrimidin-2-yl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is SMCBMBCGUMCFQY-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H21N5O/c1-13-10-11-21-20(22-13)16-6-5-7-17(12-16)23-19(26)9-8-18-14(2)24-25(4)15(18)3/h5-12H,1-4H3,(H,23,26)/b9-8+.
What are the key properties of (E)-N-[3-(4-methylpyrimidin-2-yl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
(E)-N-[3-(4-methylpyrimidin-2-yl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 347.42 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(4-methylpyrimidin-2-yl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 75364868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).