(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide

C20H26ClN3O4 — CID 42999695

IUPAC(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)Nc2cc(OC)c(OC)c(OC)c2)c1Cl
InChIInChI=1S/C20H26ClN3O4/c1-6-7-10-24-20(21)15(13(2)23-24)8-9-18(25)22-14-11-16(26-3)19(28-5)17(12-14)27-4/h8-9,11-12H,6-7,10H2,1-5H3,(H,22,25)/b9-8+
InChIKeyYOMISXBRPJTAHM-CMDGGOBGSA-N
MW407.90 g/mol
LogP4.32
Rot. Bonds9

About (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 42999695) has the molecular formula C20H26ClN3O4 and a molecular weight of 407.90 g/mol. Its IUPAC name is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID42999695
Molecular FormulaC20H26ClN3O4
Molecular Weight407.90 g/mol
Exact Mass407.16
IUPAC Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)Nc2cc(OC)c(OC)c(OC)c2)c1Cl
InChIInChI=1S/C20H26ClN3O4/c1-6-7-10-24-20(21)15(13(2)23-24)8-9-18(25)22-14-11-16(26-3)19(28-5)17(12-14)27-4/h8-9,11-12H,6-7,10H2,1-5H3,(H,22,25)/b9-8+
InChIKeyYOMISXBRPJTAHM-CMDGGOBGSA-N
XLogP4.32
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide
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(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
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(E)-N-(1,3-benzodioxol-5-yl)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enamide
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CID 51144224
(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-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]prop-2-enamide
CID 46520978
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(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 31494422
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2R)-4-hydroxybutan-2-yl]prop-2-enamide
CID 91943495
3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enamide
CID 78829082
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide
CID 9145853
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 42999695) is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide is CCCCn1nc(C)c(/C=C/C(=O)Nc2cc(OC)c(OC)c(OC)c2)c1Cl.
What is the InChIKey of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is YOMISXBRPJTAHM-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H26ClN3O4/c1-6-7-10-24-20(21)15(13(2)23-24)8-9-18(25)22-14-11-16(26-3)19(28-5)17(12-14)27-4/h8-9,11-12H,6-7,10H2,1-5H3,(H,22,25)/b9-8+.
What are the key properties of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 407.90 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 42999695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).