3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one

C17H19ClN2O4 — CID 135789498

IUPAC3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCCCCn1nc(C)c(/C=C/C(=O)c2c(O)cc(C)oc2=O)c1Cl
InChIInChI=1S/C17H19ClN2O4/c1-4-5-8-20-16(18)12(11(3)19-20)6-7-13(21)15-14(22)9-10(2)24-17(15)23/h6-7,9,22H,4-5,8H2,1-3H3/b7-6+
InChIKeyVOHGMOKFKWDOSQ-VOTSOKGWSA-N
MW350.80 g/mol
LogP3.51
Rot. Bonds6

About 3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one

3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135789498) has the molecular formula C17H19ClN2O4 and a molecular weight of 350.80 g/mol. Its IUPAC name is 3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135789498
Molecular FormulaC17H19ClN2O4
Molecular Weight350.80 g/mol
Exact Mass350.10
IUPAC Name3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
SMILESCCCCn1nc(C)c(/C=C/C(=O)c2c(O)cc(C)oc2=O)c1Cl
InChIInChI=1S/C17H19ClN2O4/c1-4-5-8-20-16(18)12(11(3)19-20)6-7-13(21)15-14(22)9-10(2)24-17(15)23/h6-7,9,22H,4-5,8H2,1-3H3/b7-6+
InChIKeyVOHGMOKFKWDOSQ-VOTSOKGWSA-N
XLogP3.51
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 53.51
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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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one (CID 135789498) is 3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is CCCCn1nc(C)c(/C=C/C(=O)c2c(O)cc(C)oc2=O)c1Cl.
What is the InChIKey of 3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is VOHGMOKFKWDOSQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H19ClN2O4/c1-4-5-8-20-16(18)12(11(3)19-20)6-7-13(21)15-14(22)9-10(2)24-17(15)23/h6-7,9,22H,4-5,8H2,1-3H3/b7-6+.
What are the key properties of 3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one?
3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 350.80 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135789498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).