[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

C20H23ClN4O4 — CID 6223808

IUPAC[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OC(C(=O)NC(N)=O)C(C)C
InChIInChI=1S/C20H23ClN4O4/c1-12(2)17(19(27)23-20(22)28)29-16(26)10-9-15-13(3)24-25(18(15)21)11-14-7-5-4-6-8-14/h4-10,12,17H,11H2,1-3H3,(H3,22,23,27,28)/b10-9+
InChIKeyHXEVRWHBUFETKA-MDZDMXLPSA-N
MW418.88 g/mol
LogP2.67
Rot. Bonds7

About [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate (PubChem CID 6223808) has the molecular formula C20H23ClN4O4 and a molecular weight of 418.88 g/mol. Its IUPAC name is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
PubChem CID6223808
Molecular FormulaC20H23ClN4O4
Molecular Weight418.88 g/mol
Exact Mass418.14
IUPAC Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OC(C(=O)NC(N)=O)C(C)C
InChIInChI=1S/C20H23ClN4O4/c1-12(2)17(19(27)23-20(22)28)29-16(26)10-9-15-13(3)24-25(18(15)21)11-14-7-5-4-6-8-14/h4-10,12,17H,11H2,1-3H3,(H3,22,23,27,28)/b10-9+
InChIKeyHXEVRWHBUFETKA-MDZDMXLPSA-N
XLogP2.67
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate (CID 6223808) is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate is Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OC(C(=O)NC(N)=O)C(C)C.
What is the InChIKey of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
The InChIKey is HXEVRWHBUFETKA-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H23ClN4O4/c1-12(2)17(19(27)23-20(22)28)29-16(26)10-9-15-13(3)24-25(18(15)21)11-14-7-5-4-6-8-14/h4-10,12,17H,11H2,1-3H3,(H3,22,23,27,28)/b10-9+.
What are the key properties of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate?
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate has a molecular weight of 418.88 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 6223808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).