3-[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]-4-hydroxychromen-2-one

C22H15ClN2O4 — CID 54736161

IUPAC3-[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]-4-hydroxychromen-2-one
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C22H15ClN2O4/c1-13-15(21(23)25(24-13)14-7-3-2-4-8-14)11-12-17(26)19-20(27)16-9-5-6-10-18(16)29-22(19)28/h2-12,27H,1H3/b12-11+
InChIKeySMSFNNPKWRSKBS-VAWYXSNFSA-N
MW406.83 g/mol
LogP4.54
Rot. Bonds4

About 3-[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]-4-hydroxychromen-2-one

3-[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]-4-hydroxychromen-2-one (PubChem CID 54736161) has the molecular formula C22H15ClN2O4 and a molecular weight of 406.83 g/mol. Its IUPAC name is 3-[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]-4-hydroxychromen-2-one
PubChem CID54736161
Molecular FormulaC22H15ClN2O4
Molecular Weight406.83 g/mol
Exact Mass406.07
IUPAC Name3-[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]-4-hydroxychromen-2-one
SMILESCc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C22H15ClN2O4/c1-13-15(21(23)25(24-13)14-7-3-2-4-8-14)11-12-17(26)19-20(27)16-9-5-6-10-18(16)29-22(19)28/h2-12,27H,1H3/b12-11+
InChIKeySMSFNNPKWRSKBS-VAWYXSNFSA-N
XLogP4.54
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.83
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one
CID 6048412
propan-2-yl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 35538457
(E)-3-(1,3-benzoxazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoate
CID 8900509
3-[(2E,4E,5Z)-4-ethylidenehepta-2,5-dienoyl]-4-hydroxychromen-2-one
CID 143019370
4-hydroxy-3-[(E)-3-(4-methylanilino)prop-2-enoyl]chromen-2-one
CID 139238888
3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxychromen-2-one
CID 54715835
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 110001018
(NE)-N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydroxylamine
CID 6483733
(Z)-3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 164668890
4-hydroxy-3-[(Z)-3-(4-pentoxyphenyl)prop-2-enoyl]chromen-2-one
CID 98365776
S-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enyl] ethanethioate
CID 169458546
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 110886383

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]-4-hydroxychromen-2-one (CID 54736161) is 3-[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]-4-hydroxychromen-2-one is Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 3-[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]-4-hydroxychromen-2-one?
The InChIKey is SMSFNNPKWRSKBS-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H15ClN2O4/c1-13-15(21(23)25(24-13)14-7-3-2-4-8-14)11-12-17(26)19-20(27)16-9-5-6-10-18(16)29-22(19)28/h2-12,27H,1H3/b12-11+.
What are the key properties of 3-[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]-4-hydroxychromen-2-one?
3-[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]-4-hydroxychromen-2-one has a molecular weight of 406.83 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54736161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).