(E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

C19H25FN4O — CID 43072488

IUPAC(E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1/C=C/C(=O)NCC(c1cccc(F)c1)N(C)C
InChIInChI=1S/C19H25FN4O/c1-13-17(14(2)24(5)22-13)9-10-19(25)21-12-18(23(3)4)15-7-6-8-16(20)11-15/h6-11,18H,12H2,1-5H3,(H,21,25)/b10-9+
InChIKeyDIBLDJSTXIRCAN-MDZDMXLPSA-N
MW344.43 g/mol
LogP2.61
Rot. Bonds6

About (E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

(E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 43072488) has the molecular formula C19H25FN4O and a molecular weight of 344.43 g/mol. Its IUPAC name is (E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
PubChem CID43072488
Molecular FormulaC19H25FN4O
Molecular Weight344.43 g/mol
Exact Mass344.20
IUPAC Name(E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1/C=C/C(=O)NCC(c1cccc(F)c1)N(C)C
InChIInChI=1S/C19H25FN4O/c1-13-17(14(2)24(5)22-13)9-10-19(25)21-12-18(23(3)4)15-7-6-8-16(20)11-15/h6-11,18H,12H2,1-5H3,(H,21,25)/b10-9+
InChIKeyDIBLDJSTXIRCAN-MDZDMXLPSA-N
XLogP2.61
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
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-[2-(diethylamino)-2-phenylethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 43048471
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87023429
(E)-3-(3,5-dimethoxyphenyl)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide
CID 43072507
(E)-3-[2-(difluoromethoxy)phenyl]-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide
CID 43072536
(E)-3-[2-(difluoromethoxy)phenyl]-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide
CID 39957610
methyl 2-hydroxy-3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
CID 103957878
N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
CID 51926830
3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
CID 43170625
(E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 43072529
2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid
CID 43354360
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-4-methylbenzamide
CID 51186635
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3,5-difluorobenzamide
CID 51179438

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (CID 43072488) is (E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is Cc1nn(C)c(C)c1/C=C/C(=O)NCC(c1cccc(F)c1)N(C)C.
What is the InChIKey of (E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is DIBLDJSTXIRCAN-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H25FN4O/c1-13-17(14(2)24(5)22-13)9-10-19(25)21-12-18(23(3)4)15-7-6-8-16(20)11-15/h6-11,18H,12H2,1-5H3,(H,21,25)/b10-9+.
What are the key properties of (E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
(E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 344.43 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 43072488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).