(3S)-3-[(Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione

C24H18N2O4 — CID 98392811

IUPAC(3S)-3-[(Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione
SMILESCC1=CC(=O)[C@H](C(=O)/C=C\c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)O1
InChIInChI=1S/C24H18N2O4/c1-16-14-21(28)22(24(29)30-16)20(27)13-12-18-15-26(19-10-6-3-7-11-19)25-23(18)17-8-4-2-5-9-17/h2-15,22H,1H3/b13-12-/t22-/m0/s1
InChIKeyQFNSZRXIILIRGB-MLUDITRGSA-N
MW398.42 g/mol
LogP3.77
Rot. Bonds5

About (3S)-3-[(Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione

(3S)-3-[(Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione (PubChem CID 98392811) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is (3S)-3-[(Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione.

Molecular Properties

Compound Name(3S)-3-[(Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione
PubChem CID98392811
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC Name(3S)-3-[(Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione
SMILESCC1=CC(=O)[C@H](C(=O)/C=C\c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)O1
InChIInChI=1S/C24H18N2O4/c1-16-14-21(28)22(24(29)30-16)20(27)13-12-18-15-26(19-10-6-3-7-11-19)25-23(18)17-8-4-2-5-9-17/h2-15,22H,1H3/b13-12-/t22-/m0/s1
InChIKeyQFNSZRXIILIRGB-MLUDITRGSA-N
XLogP3.77
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S)-3-[(Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione with MolForge

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Related Compounds

(3S)-6-methyl-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]pyran-2,4-dione
CID 2660637
(Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 2282682
(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2360790
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 5064210
(E)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 156700548
(E)-3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-1-phenylprop-2-en-1-one
CID 118734043
phenyl (Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2423672
(E)-3-(1,3-diphenylpyrazol-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 9167966
ethyl N-[2-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]ethyl]carbamate
CID 56557533
1-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(4-methylphenyl)urea
CID 156597868
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 19543200
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854158

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione?
The IUPAC name of (3S)-3-[(Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione (CID 98392811) is (3S)-3-[(Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione.
What is the SMILES notation for (3S)-3-[(Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione?
The canonical SMILES for (3S)-3-[(Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione is CC1=CC(=O)[C@H](C(=O)/C=C\c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)O1.
What is the InChIKey of (3S)-3-[(Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione?
The InChIKey is QFNSZRXIILIRGB-MLUDITRGSA-N. The full InChI is InChI=1S/C24H18N2O4/c1-16-14-21(28)22(24(29)30-16)20(27)13-12-18-15-26(19-10-6-3-7-11-19)25-23(18)17-8-4-2-5-9-17/h2-15,22H,1H3/b13-12-/t22-/m0/s1.
What are the key properties of (3S)-3-[(Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione?
(3S)-3-[(Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione has a molecular weight of 398.42 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]-6-methylpyran-2,4-dione is sourced from PubChem (CID 98392811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).