2-cyano-3-[8-fluoro-6-(morpholin-4-ylmethyl)-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl]-3-oxo-N-phenylpropanamide

C31H26FN5O4 — CID 18962909

IUPAC2-cyano-3-[8-fluoro-6-(morpholin-4-ylmethyl)-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl]-3-oxo-N-phenylpropanamide
SMILESN#CC(C(=O)Nc1ccccc1)C(=O)c1nn(-c2ccccc2)c2c1COc1c(CN3CCOCC3)cc(F)cc1-2
InChIInChI=1S/C31H26FN5O4/c32-21-15-20(18-36-11-13-40-14-12-36)30-24(16-21)28-26(19-41-30)27(35-37(28)23-9-5-2-6-10-23)29(38)25(17-33)31(39)34-22-7-3-1-4-8-22/h1-10,15-16,25H,11-14,18-19H2,(H,34,39)
InChIKeyLKJVCMMQZVGWPP-UHFFFAOYSA-N
MW551.58 g/mol
LogP4.36
Rot. Bonds7

About 2-cyano-3-[8-fluoro-6-(morpholin-4-ylmethyl)-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl]-3-oxo-N-phenylpropanamide

2-cyano-3-[8-fluoro-6-(morpholin-4-ylmethyl)-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl]-3-oxo-N-phenylpropanamide (PubChem CID 18962909) has the molecular formula C31H26FN5O4 and a molecular weight of 551.58 g/mol. Its IUPAC name is 2-cyano-3-[8-fluoro-6-(morpholin-4-ylmethyl)-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl]-3-oxo-N-phenylpropanamide.

Molecular Properties

Compound Name2-cyano-3-[8-fluoro-6-(morpholin-4-ylmethyl)-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl]-3-oxo-N-phenylpropanamide
PubChem CID18962909
Molecular FormulaC31H26FN5O4
Molecular Weight551.58 g/mol
Exact Mass551.20
IUPAC Name2-cyano-3-[8-fluoro-6-(morpholin-4-ylmethyl)-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl]-3-oxo-N-phenylpropanamide
SMILESN#CC(C(=O)Nc1ccccc1)C(=O)c1nn(-c2ccccc2)c2c1COc1c(CN3CCOCC3)cc(F)cc1-2
InChIInChI=1S/C31H26FN5O4/c32-21-15-20(18-36-11-13-40-14-12-36)30-24(16-21)28-26(19-41-30)27(35-37(28)23-9-5-2-6-10-23)29(38)25(17-33)31(39)34-22-7-3-1-4-8-22/h1-10,15-16,25H,11-14,18-19H2,(H,34,39)
InChIKeyLKJVCMMQZVGWPP-UHFFFAOYSA-N
XLogP4.36
TPSA109.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.58
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(3-chlorophenyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-2-cyano-3-oxo-N-phenylpropanamide
CID 21268425
2-cyano-3-oxo-3-[7-(2-oxobutanoylamino)-1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl]-N-phenylpropanamide
CID 54495815
2-cyano-N-(4-fluorophenyl)-3-[8-(oxaldehydoylamino)-1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl]-3-oxopropanamide
CID 19808368
2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 19808404
2-[[2-cyano-3-oxo-3-(1-phenyl-4H-indeno[2,1-d]pyrazol-3-yl)propanoyl]amino]acetic acid
CID 19932559
2-(dimethylamino)ethyl 3-(3-anilino-2-cyano-3-oxopropanoyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-7-carboxylate
CID 19932579
2-cyano-3-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-N-methyl-3-oxopropanamide
CID 75493488
2-[[2-cyano-3-oxo-3-(1-phenyl-4H-thiochromeno[3,4-d]pyrazol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 19808342
3,5-dimethyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-1-phenylpyrazole-4-carboxamide
CID 31787078
1-[[4-fluoro-2-(morpholin-4-ylmethyl)phenyl]methyl]-2-phenylhydrazine
CID 169385039
1-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)-5-oxo-2H-furan-3-yl]urea
CID 139933583
CID 131887032
CID 131887032

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[8-fluoro-6-(morpholin-4-ylmethyl)-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl]-3-oxo-N-phenylpropanamide?
The IUPAC name of 2-cyano-3-[8-fluoro-6-(morpholin-4-ylmethyl)-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl]-3-oxo-N-phenylpropanamide (CID 18962909) is 2-cyano-3-[8-fluoro-6-(morpholin-4-ylmethyl)-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl]-3-oxo-N-phenylpropanamide.
What is the SMILES notation for 2-cyano-3-[8-fluoro-6-(morpholin-4-ylmethyl)-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl]-3-oxo-N-phenylpropanamide?
The canonical SMILES for 2-cyano-3-[8-fluoro-6-(morpholin-4-ylmethyl)-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl]-3-oxo-N-phenylpropanamide is N#CC(C(=O)Nc1ccccc1)C(=O)c1nn(-c2ccccc2)c2c1COc1c(CN3CCOCC3)cc(F)cc1-2.
What is the InChIKey of 2-cyano-3-[8-fluoro-6-(morpholin-4-ylmethyl)-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl]-3-oxo-N-phenylpropanamide?
The InChIKey is LKJVCMMQZVGWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O4/c32-21-15-20(18-36-11-13-40-14-12-36)30-24(16-21)28-26(19-41-30)27(35-37(28)23-9-5-2-6-10-23)29(38)25(17-33)31(39)34-22-7-3-1-4-8-22/h1-10,15-16,25H,11-14,18-19H2,(H,34,39).
What are the key properties of 2-cyano-3-[8-fluoro-6-(morpholin-4-ylmethyl)-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl]-3-oxo-N-phenylpropanamide?
2-cyano-3-[8-fluoro-6-(morpholin-4-ylmethyl)-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl]-3-oxo-N-phenylpropanamide has a molecular weight of 551.58 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[8-fluoro-6-(morpholin-4-ylmethyl)-1-phenyl-4H-chromeno[3,4-d]pyrazol-3-yl]-3-oxo-N-phenylpropanamide is sourced from PubChem (CID 18962909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).