1,2-dicyclopropyl-4-(1-phenyl-5-propylpyrazol-4-yl)but-2-ene-1,4-dione

C22H24N2O2 — CID 67377379

IUPAC1,2-dicyclopropyl-4-(1-phenyl-5-propylpyrazol-4-yl)but-2-ene-1,4-dione
SMILESCCCc1c(C(=O)C=C(C(=O)C2CC2)C2CC2)cnn1-c1ccccc1
InChIInChI=1S/C22H24N2O2/c1-2-6-20-19(14-23-24(20)17-7-4-3-5-8-17)21(25)13-18(15-9-10-15)22(26)16-11-12-16/h3-5,7-8,13-16H,2,6,9-12H2,1H3
InChIKeyAPFLLIDZJQAETQ-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.32
Rot. Bonds8

About 1,2-dicyclopropyl-4-(1-phenyl-5-propylpyrazol-4-yl)but-2-ene-1,4-dione

1,2-dicyclopropyl-4-(1-phenyl-5-propylpyrazol-4-yl)but-2-ene-1,4-dione (PubChem CID 67377379) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 1,2-dicyclopropyl-4-(1-phenyl-5-propylpyrazol-4-yl)but-2-ene-1,4-dione.

Molecular Properties

Compound Name1,2-dicyclopropyl-4-(1-phenyl-5-propylpyrazol-4-yl)but-2-ene-1,4-dione
PubChem CID67377379
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name1,2-dicyclopropyl-4-(1-phenyl-5-propylpyrazol-4-yl)but-2-ene-1,4-dione
SMILESCCCc1c(C(=O)C=C(C(=O)C2CC2)C2CC2)cnn1-c1ccccc1
InChIInChI=1S/C22H24N2O2/c1-2-6-20-19(14-23-24(20)17-7-4-3-5-8-17)21(25)13-18(15-9-10-15)22(26)16-11-12-16/h3-5,7-8,13-16H,2,6,9-12H2,1H3
InChIKeyAPFLLIDZJQAETQ-UHFFFAOYSA-N
XLogP4.32
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-1-(1-phenyl-5-propylpyrazol-4-yl)-2-[(1R,4S)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]ethanone
CID 151377204
(E)-3-(1-phenyl-5-propylpyrazol-4-yl)but-2-en-1-ol
CID 70328749
4-(1-phenyl-5-propylpyrazole-4-carbonyl)morpholine-2-carboxylic acid
CID 120526124
N-(1-methyl-3-phenylpyrazol-5-yl)-1-phenyl-5-propylpyrazole-4-carboxamide
CID 2815260
methyl 5-butyl-1-phenylpyrazole-4-carboxylate
CID 129024487
(5-cyclopropyl-1-phenylpyrazol-4-yl)-piperidin-1-ylmethanone
CID 39992588
(2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-phenyl-5-propylpyrazole-4-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768842
N-(1H-indazol-6-yl)-1-phenyl-5-propylpyrazole-4-carboxamide
CID 59735133
ethyl 5-(3-oxopropyl)-1-phenylpyrazole-4-carboxylate
CID 71567359
[4-(2-methoxyphenyl)piperazin-1-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone
CID 2811414
1-(2-hydroxyphenyl)-5-propylpyrazole-4-carboxylic acid
CID 82361204
1-phenyl-5-(piperidin-1-ylmethyl)pyrazole-4-carboxylic acid
CID 82187880

Frequently Asked Questions

What is the IUPAC name of 1,2-dicyclopropyl-4-(1-phenyl-5-propylpyrazol-4-yl)but-2-ene-1,4-dione?
The IUPAC name of 1,2-dicyclopropyl-4-(1-phenyl-5-propylpyrazol-4-yl)but-2-ene-1,4-dione (CID 67377379) is 1,2-dicyclopropyl-4-(1-phenyl-5-propylpyrazol-4-yl)but-2-ene-1,4-dione.
What is the SMILES notation for 1,2-dicyclopropyl-4-(1-phenyl-5-propylpyrazol-4-yl)but-2-ene-1,4-dione?
The canonical SMILES for 1,2-dicyclopropyl-4-(1-phenyl-5-propylpyrazol-4-yl)but-2-ene-1,4-dione is CCCc1c(C(=O)C=C(C(=O)C2CC2)C2CC2)cnn1-c1ccccc1.
What is the InChIKey of 1,2-dicyclopropyl-4-(1-phenyl-5-propylpyrazol-4-yl)but-2-ene-1,4-dione?
The InChIKey is APFLLIDZJQAETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-2-6-20-19(14-23-24(20)17-7-4-3-5-8-17)21(25)13-18(15-9-10-15)22(26)16-11-12-16/h3-5,7-8,13-16H,2,6,9-12H2,1H3.
What are the key properties of 1,2-dicyclopropyl-4-(1-phenyl-5-propylpyrazol-4-yl)but-2-ene-1,4-dione?
1,2-dicyclopropyl-4-(1-phenyl-5-propylpyrazol-4-yl)but-2-ene-1,4-dione has a molecular weight of 348.45 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dicyclopropyl-4-(1-phenyl-5-propylpyrazol-4-yl)but-2-ene-1,4-dione is sourced from PubChem (CID 67377379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).