(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

C20H23ClN4O3 — CID 9145853

IUPAC(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
SMILESCCCCn1nc(C)c(/C=C/C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)c1Cl
InChIInChI=1S/C20H23ClN4O3/c1-4-5-10-25-19(21)15(12(2)24-25)7-9-18(26)22-14-6-8-17-16(11-14)23-20(27)13(3)28-17/h6-9,11,13H,4-5,10H2,1-3H3,(H,22,26)(H,23,27)/b9-7+/t13-/m0/s1
InChIKeyAQVGCZSMSCZSOW-XOVSCCBYSA-N
MW402.88 g/mol
LogP4.02
Rot. Bonds6

About (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

(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 (PubChem CID 9145853) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID9145853
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name(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
SMILESCCCCn1nc(C)c(/C=C/C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)c1Cl
InChIInChI=1S/C20H23ClN4O3/c1-4-5-10-25-19(21)15(12(2)24-25)7-9-18(26)22-14-6-8-17-16(11-14)23-20(27)13(3)28-17/h6-9,11,13H,4-5,10H2,1-3H3,(H,22,26)(H,23,27)/b9-7+/t13-/m0/s1
InChIKeyAQVGCZSMSCZSOW-XOVSCCBYSA-N
XLogP4.02
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCn1nc(C)c(/C=C/C(=O)Nc2ccc3c(c2)NC(=O)[C@H](C)O3)c1Cl.
What is the InChIKey of (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?
The InChIKey is AQVGCZSMSCZSOW-XOVSCCBYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-4-5-10-25-19(21)15(12(2)24-25)7-9-18(26)22-14-6-8-17-16(11-14)23-20(27)13(3)28-17/h6-9,11,13H,4-5,10H2,1-3H3,(H,22,26)(H,23,27)/b9-7+/t13-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 402.88 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 9145853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).