(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-ethylprop-2-enamide

C23H31ClN4O2 — CID 35362624

IUPAC(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-ethylprop-2-enamide
SMILESCCN(CC(=O)NC(C)(C)C)C(=O)/C=C/c1c(C)nn(Cc2ccc(C)cc2)c1Cl
InChIInChI=1S/C23H31ClN4O2/c1-7-27(15-20(29)25-23(4,5)6)21(30)13-12-19-17(3)26-28(22(19)24)14-18-10-8-16(2)9-11-18/h8-13H,7,14-15H2,1-6H3,(H,25,29)/b13-12+
InChIKeyJVVIGMMBOXZQBH-OUKQBFOZSA-N
MW430.98 g/mol
LogP3.98
Rot. Bonds7

About (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-ethylprop-2-enamide

(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-ethylprop-2-enamide (PubChem CID 35362624) has the molecular formula C23H31ClN4O2 and a molecular weight of 430.98 g/mol. Its IUPAC name is (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-ethylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-ethylprop-2-enamide
PubChem CID35362624
Molecular FormulaC23H31ClN4O2
Molecular Weight430.98 g/mol
Exact Mass430.21
IUPAC Name(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-ethylprop-2-enamide
SMILESCCN(CC(=O)NC(C)(C)C)C(=O)/C=C/c1c(C)nn(Cc2ccc(C)cc2)c1Cl
InChIInChI=1S/C23H31ClN4O2/c1-7-27(15-20(29)25-23(4,5)6)21(30)13-12-19-17(3)26-28(22(19)24)14-18-10-8-16(2)9-11-18/h8-13H,7,14-15H2,1-6H3,(H,25,29)/b13-12+
InChIKeyJVVIGMMBOXZQBH-OUKQBFOZSA-N
XLogP3.98
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 53.98
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)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 55343601
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(3-hydroxypropyl)prop-2-enamide
CID 78854709
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 51157042
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
CID 33426934
(E)-N-butan-2-yl-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide
CID 55334914
2-[4-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-methylacetamide
CID 78801342
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 110000927
3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]prop-2-enamide
CID 76866163
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)prop-2-en-1-one
CID 56547679
[2-(2-methoxyethylamino)-2-oxoethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 2546923
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylphenyl)prop-2-enamide
CID 8872138
methyl 2-[3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl-propan-2-ylamino]acetate
CID 78885234

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-ethylprop-2-enamide?
The IUPAC name of (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-ethylprop-2-enamide (CID 35362624) is (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-ethylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-ethylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-ethylprop-2-enamide is CCN(CC(=O)NC(C)(C)C)C(=O)/C=C/c1c(C)nn(Cc2ccc(C)cc2)c1Cl.
What is the InChIKey of (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-ethylprop-2-enamide?
The InChIKey is JVVIGMMBOXZQBH-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H31ClN4O2/c1-7-27(15-20(29)25-23(4,5)6)21(30)13-12-19-17(3)26-28(22(19)24)14-18-10-8-16(2)9-11-18/h8-13H,7,14-15H2,1-6H3,(H,25,29)/b13-12+.
What are the key properties of (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-ethylprop-2-enamide?
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-ethylprop-2-enamide has a molecular weight of 430.98 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-ethylprop-2-enamide is sourced from PubChem (CID 35362624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).