2-[4-[1-(3-chloro-5-fluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid

C29H27ClFN5O6 — CID 118615254

IUPAC2-[4-[1-(3-chloro-5-fluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid
SMILESCOc1cc2c(cc1-c1cnn(CC(=O)O)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(F)cc(Cl)c1)CO2
InChIInChI=1S/C29H27ClFN5O6/c1-29(2)15-41-5-4-35(29)28(39)26-22-14-42-24-10-23(40-3)20(16-11-32-34(12-16)13-25(37)38)9-21(24)27(22)36(33-26)19-7-17(30)6-18(31)8-19/h6-12H,4-5,13-15H2,1-3H3,(H,37,38)
InChIKeySLZPFYYVIUXSTA-UHFFFAOYSA-N
MW596.02 g/mol
LogP4.43
Rot. Bonds6

About 2-[4-[1-(3-chloro-5-fluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid

2-[4-[1-(3-chloro-5-fluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid (PubChem CID 118615254) has the molecular formula C29H27ClFN5O6 and a molecular weight of 596.02 g/mol. Its IUPAC name is 2-[4-[1-(3-chloro-5-fluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(3-chloro-5-fluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid
PubChem CID118615254
Molecular FormulaC29H27ClFN5O6
Molecular Weight596.02 g/mol
Exact Mass595.16
IUPAC Name2-[4-[1-(3-chloro-5-fluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid
SMILESCOc1cc2c(cc1-c1cnn(CC(=O)O)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(F)cc(Cl)c1)CO2
InChIInChI=1S/C29H27ClFN5O6/c1-29(2)15-41-5-4-35(29)28(39)26-22-14-42-24-10-23(40-3)20(16-11-32-34(12-16)13-25(37)38)9-21(24)27(22)36(33-26)19-7-17(30)6-18(31)8-19/h6-12H,4-5,13-15H2,1-3H3,(H,37,38)
InChIKeySLZPFYYVIUXSTA-UHFFFAOYSA-N
XLogP4.43
TPSA120.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.02
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-[[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]methyl]pyridine-2-carboxylic acid
CID 118064242
N-tert-butyl-1-(3,5-dichlorophenyl)-8-[2-fluoro-3-(hydroxymethyl)phenyl]-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615225
3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-4-fluorobenzoic acid
CID 118615236
2-[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid
CID 118615238
8-(4-chloro-1-methylpyrazol-3-yl)-N-(2-cyanopropan-2-yl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615244
5-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyridine-3-carboxamide
CID 118615247
3-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-dichlorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-5-fluorobenzoic acid
CID 118615250
N-tert-butyl-8-(3-cyano-2-fluorophenyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615256
2-[4-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid
CID 118615258
N-tert-butyl-8-(4-cyano-1-methylpyrazol-3-yl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 118615261
3-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-1-methylpyrazole-4-carbonitrile
CID 118615262
[8-(4-chloro-1-methylpyrazol-3-yl)-1-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone
CID 118615263

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3-chloro-5-fluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[1-(3-chloro-5-fluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid (CID 118615254) is 2-[4-[1-(3-chloro-5-fluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(3-chloro-5-fluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(3-chloro-5-fluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid is COc1cc2c(cc1-c1cnn(CC(=O)O)c1)-c1c(c(C(=O)N3CCOCC3(C)C)nn1-c1cc(F)cc(Cl)c1)CO2.
What is the InChIKey of 2-[4-[1-(3-chloro-5-fluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid?
The InChIKey is SLZPFYYVIUXSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O6/c1-29(2)15-41-5-4-35(29)28(39)26-22-14-42-24-10-23(40-3)20(16-11-32-34(12-16)13-25(37)38)9-21(24)27(22)36(33-26)19-7-17(30)6-18(31)8-19/h6-12H,4-5,13-15H2,1-3H3,(H,37,38).
What are the key properties of 2-[4-[1-(3-chloro-5-fluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid?
2-[4-[1-(3-chloro-5-fluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid has a molecular weight of 596.02 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3-chloro-5-fluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 118615254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).