(E)-N-(2-anilino-2-oxoethyl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-methylprop-2-enamide

C20H25ClN4O2 — CID 55638702

IUPAC(E)-N-(2-anilino-2-oxoethyl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-methylprop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)N(C)CC(=O)Nc2ccccc2)c1Cl
InChIInChI=1S/C20H25ClN4O2/c1-4-5-13-25-20(21)17(15(2)23-25)11-12-19(27)24(3)14-18(26)22-16-9-7-6-8-10-16/h6-12H,4-5,13-14H2,1-3H3,(H,22,26)/b12-11+
InChIKeyWHZRAINMFCRGHP-VAWYXSNFSA-N
MW388.90 g/mol
LogP3.76
Rot. Bonds8

About (E)-N-(2-anilino-2-oxoethyl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-methylprop-2-enamide

(E)-N-(2-anilino-2-oxoethyl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-methylprop-2-enamide (PubChem CID 55638702) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is (E)-N-(2-anilino-2-oxoethyl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-anilino-2-oxoethyl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-methylprop-2-enamide
PubChem CID55638702
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC Name(E)-N-(2-anilino-2-oxoethyl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-methylprop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)N(C)CC(=O)Nc2ccccc2)c1Cl
InChIInChI=1S/C20H25ClN4O2/c1-4-5-13-25-20(21)17(15(2)23-25)11-12-19(27)24(3)14-18(26)22-16-9-7-6-8-10-16/h6-12H,4-5,13-14H2,1-3H3,(H,22,26)/b12-11+
InChIKeyWHZRAINMFCRGHP-VAWYXSNFSA-N
XLogP3.76
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.76
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

[2-oxo-2-(phenylcarbamoylamino)ethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 8987117
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N,N-dipropylprop-2-enamide
CID 52516894
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9426072
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide
CID 55549462
(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-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 31494422
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)-N-phenylprop-2-enamide
CID 9206281
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7978824
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methylphenyl)methyl]prop-2-enamide
CID 9092928
(2-methoxyphenyl) 3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 76857996
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 42999695
(E)-N-(1,3-benzodioxol-5-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 8869941

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-anilino-2-oxoethyl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-(2-anilino-2-oxoethyl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-methylprop-2-enamide (CID 55638702) is (E)-N-(2-anilino-2-oxoethyl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-(2-anilino-2-oxoethyl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-(2-anilino-2-oxoethyl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-methylprop-2-enamide is CCCCn1nc(C)c(/C=C/C(=O)N(C)CC(=O)Nc2ccccc2)c1Cl.
What is the InChIKey of (E)-N-(2-anilino-2-oxoethyl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-methylprop-2-enamide?
The InChIKey is WHZRAINMFCRGHP-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-4-5-13-25-20(21)17(15(2)23-25)11-12-19(27)24(3)14-18(26)22-16-9-7-6-8-10-16/h6-12H,4-5,13-14H2,1-3H3,(H,22,26)/b12-11+.
What are the key properties of (E)-N-(2-anilino-2-oxoethyl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-methylprop-2-enamide?
(E)-N-(2-anilino-2-oxoethyl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-methylprop-2-enamide has a molecular weight of 388.90 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-anilino-2-oxoethyl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-methylprop-2-enamide is sourced from PubChem (CID 55638702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).