3-cyclohexyl-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]propanoic acid

C26H26FN3O5 — CID 176546104

IUPAC3-cyclohexyl-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]propanoic acid
SMILESCOc1cccc(O)c1-c1cc(C(=O)NC(CC(=O)O)C2CCCCC2)nn1C1=C=C=C(F)C=C1
InChIInChI=1S/C26H26FN3O5/c1-35-23-9-5-8-22(31)25(23)21-14-20(29-30(21)18-12-10-17(27)11-13-18)26(34)28-19(15-24(32)33)16-6-3-2-4-7-16/h5,8-10,12,14,16,19,31H,2-4,6-7,15H2,1H3,(H,28,34)(H,32,33)
InChIKeyNXPUIXVMFUQCNZ-UHFFFAOYSA-N
MW479.51 g/mol
LogP4.44
Rot. Bonds8

About 3-cyclohexyl-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]propanoic acid

3-cyclohexyl-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]propanoic acid (PubChem CID 176546104) has the molecular formula C26H26FN3O5 and a molecular weight of 479.51 g/mol. Its IUPAC name is 3-cyclohexyl-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]propanoic acid
PubChem CID176546104
Molecular FormulaC26H26FN3O5
Molecular Weight479.51 g/mol
Exact Mass479.19
IUPAC Name3-cyclohexyl-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]propanoic acid
SMILESCOc1cccc(O)c1-c1cc(C(=O)NC(CC(=O)O)C2CCCCC2)nn1C1=C=C=C(F)C=C1
InChIInChI=1S/C26H26FN3O5/c1-35-23-9-5-8-22(31)25(23)21-14-20(29-30(21)18-12-10-17(27)11-13-18)26(34)28-19(15-24(32)33)16-6-3-2-4-7-16/h5,8-10,12,14,16,19,31H,2-4,6-7,15H2,1H3,(H,28,34)(H,32,33)
InChIKeyNXPUIXVMFUQCNZ-UHFFFAOYSA-N
XLogP4.44
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-cyclohexyl-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
CID 176546074
N-(1-cyclohexylethenyl)-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carboxamide
CID 176546099
methyl (2S)-2-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]-4-methylpentanoate
CID 176546091
(3S)-3-[[5-[2-(carboxymethoxy)-6-hydroxyphenyl]-1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
CID 176546107
(3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
CID 176546097
2-[2-[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-3-[[(3S)-5-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-3-yl]carbamoyl]pyrazol-5-yl]-3-hydroxyphenoxy]acetic acid
CID 176546085
tert-butyl (3S)-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-[2-hydroxy-6-(2-methoxy-2-oxoethoxy)phenyl]pyrazole-3-carbonyl]amino]-5-methylhexanoate
CID 176546102
(2S)-2-cyclohexyl-2-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]acetic acid
CID 118568683
3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]pent-4-enoic acid
CID 129220365
2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid
CID 23364593
(3S)-3-[[5-[2-(carboxymethoxy)-6-methoxyphenyl]-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
CID 118568789
2-cyclohexyl-2-[[5-(2-hydroxy-6-methoxyphenyl)-1-[4-[methyl-[3-[methyl-[3-(methylamino)propyl]amino]propyl]carbamoyl]-2-propan-2-ylcyclohexa-1,3-dien-5-yn-1-yl]pyrazole-3-carbonyl]amino]acetic acid
CID 137223922

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-cyclohexyl-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]propanoic acid (CID 176546104) is 3-cyclohexyl-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-cyclohexyl-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-cyclohexyl-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]propanoic acid is COc1cccc(O)c1-c1cc(C(=O)NC(CC(=O)O)C2CCCCC2)nn1C1=C=C=C(F)C=C1.
What is the InChIKey of 3-cyclohexyl-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]propanoic acid?
The InChIKey is NXPUIXVMFUQCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O5/c1-35-23-9-5-8-22(31)25(23)21-14-20(29-30(21)18-12-10-17(27)11-13-18)26(34)28-19(15-24(32)33)16-6-3-2-4-7-16/h5,8-10,12,14,16,19,31H,2-4,6-7,15H2,1H3,(H,28,34)(H,32,33).
What are the key properties of 3-cyclohexyl-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]propanoic acid?
3-cyclohexyl-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]propanoic acid has a molecular weight of 479.51 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3-[[1-(4-fluorocyclohexa-1,2,3,5-tetraen-1-yl)-5-(2-hydroxy-6-methoxyphenyl)pyrazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 176546104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).