(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide

C18H29ClN4O2 — CID 51157042

IUPAC(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)N(CC)CC(=O)NC(C)C)c1Cl
InChIInChI=1S/C18H29ClN4O2/c1-6-8-11-23-18(19)15(14(5)21-23)9-10-17(25)22(7-2)12-16(24)20-13(3)4/h9-10,13H,6-8,11-12H2,1-5H3,(H,20,24)/b10-9+
InChIKeyBVDWDQWNJHEJBW-MDZDMXLPSA-N
MW368.91 g/mol
LogP3.03
Rot. Bonds9

About (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide (PubChem CID 51157042) has the molecular formula C18H29ClN4O2 and a molecular weight of 368.91 g/mol. Its IUPAC name is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
PubChem CID51157042
Molecular FormulaC18H29ClN4O2
Molecular Weight368.91 g/mol
Exact Mass368.20
IUPAC Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)N(CC)CC(=O)NC(C)C)c1Cl
InChIInChI=1S/C18H29ClN4O2/c1-6-8-11-23-18(19)15(14(5)21-23)9-10-17(25)22(7-2)12-16(24)20-13(3)4/h9-10,13H,6-8,11-12H2,1-5H3,(H,20,24)/b10-9+
InChIKeyBVDWDQWNJHEJBW-MDZDMXLPSA-N
XLogP3.03
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 53.03
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-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N,N-dipropylprop-2-enamide
CID 52516894
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2R)-4-hydroxybutan-2-yl]prop-2-enamide
CID 91943495
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 51144224
(E)-N-(2-anilino-2-oxoethyl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-methylprop-2-enamide
CID 55638702
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 110886394
[2-(methylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7978780
(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
N,N-bis(2-amino-2-oxoethyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 72692248
[2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7978786
N-[3-(azepan-1-yl)propyl]-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
CID 76858475
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide
CID 43008027

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The IUPAC name of (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) is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide is CCCCn1nc(C)c(/C=C/C(=O)N(CC)CC(=O)NC(C)C)c1Cl.
What is the InChIKey of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
The InChIKey is BVDWDQWNJHEJBW-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H29ClN4O2/c1-6-8-11-23-18(19)15(14(5)21-23)9-10-17(25)22(7-2)12-16(24)20-13(3)4/h9-10,13H,6-8,11-12H2,1-5H3,(H,20,24)/b10-9+.
What are the key properties of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide?
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide has a molecular weight of 368.91 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 51157042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).