5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[(2Z,4Z)-4-fluoro-5-(pyrrolidine-1-carbonyl)hepta-2,4,6-trien-3-yl]phenyl]pyrazole-4-carboxylic acid

C28H32FN5O3 — CID 145289797

IUPAC5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[(2Z,4Z)-4-fluoro-5-(pyrrolidine-1-carbonyl)hepta-2,4,6-trien-3-yl]phenyl]pyrazole-4-carboxylic acid
SMILESC=C/C(C(=O)N1CCCC1)=C(F)\C(=C/C)c1cccc(-n2ncc(C(=O)O)c2[C@@H]2CC2/C(N)=C/NC)c1
InChIInChI=1S/C28H32FN5O3/c1-4-19(25(29)20(5-2)27(35)33-11-6-7-12-33)17-9-8-10-18(13-17)34-26(23(15-32-34)28(36)37)22-14-21(22)24(30)16-31-3/h4-5,8-10,13,15-16,21-22,31H,2,6-7,11-12,14,30H2,1,3H3,(H,36,37)/b19-4-,24-16-,25-20-/t21?,22-/m1/s1
InChIKeyHIIKIXYIGPJHMH-CTGGRKSUSA-N
MW505.59 g/mol
LogP4.13
Rot. Bonds9

About 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[(2Z,4Z)-4-fluoro-5-(pyrrolidine-1-carbonyl)hepta-2,4,6-trien-3-yl]phenyl]pyrazole-4-carboxylic acid

5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[(2Z,4Z)-4-fluoro-5-(pyrrolidine-1-carbonyl)hepta-2,4,6-trien-3-yl]phenyl]pyrazole-4-carboxylic acid (PubChem CID 145289797) has the molecular formula C28H32FN5O3 and a molecular weight of 505.59 g/mol. Its IUPAC name is 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[(2Z,4Z)-4-fluoro-5-(pyrrolidine-1-carbonyl)hepta-2,4,6-trien-3-yl]phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[(2Z,4Z)-4-fluoro-5-(pyrrolidine-1-carbonyl)hepta-2,4,6-trien-3-yl]phenyl]pyrazole-4-carboxylic acid
PubChem CID145289797
Molecular FormulaC28H32FN5O3
Molecular Weight505.59 g/mol
Exact Mass505.25
IUPAC Name5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[(2Z,4Z)-4-fluoro-5-(pyrrolidine-1-carbonyl)hepta-2,4,6-trien-3-yl]phenyl]pyrazole-4-carboxylic acid
SMILESC=C/C(C(=O)N1CCCC1)=C(F)\C(=C/C)c1cccc(-n2ncc(C(=O)O)c2[C@@H]2CC2/C(N)=C/NC)c1
InChIInChI=1S/C28H32FN5O3/c1-4-19(25(29)20(5-2)27(35)33-11-6-7-12-33)17-9-8-10-18(13-17)34-26(23(15-32-34)28(36)37)22-14-21(22)24(30)16-31-3/h4-5,8-10,13,15-16,21-22,31H,2,6-7,11-12,14,30H2,1,3H3,(H,36,37)/b19-4-,24-16-,25-20-/t21?,22-/m1/s1
InChIKeyHIIKIXYIGPJHMH-CTGGRKSUSA-N
XLogP4.13
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]pyrazole-4-carboxylic acid
CID 145289724
5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[[hexyl-(3-phenylphenyl)sulfanylamino]methyl]phenyl]pyrazole-4-carboxylic acid
CID 135135898
5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-methyl-5-[3-(piperidine-1-carbonyl)phenyl]phenyl]pyrazole-4-carbaldehyde;propane
CID 145289922
5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[3-[(5-ethyl-2,2-dimethyl-3,5-dihydro-1,4-benzoxazepin-4-yl)methyl]phenyl]phenyl]pyrazole-4-carboxylic acid
CID 129025289
5-cyclohexyl-1-(3-methylphenyl)pyrazole-4-carboxylic acid
CID 82361438
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CID 126754692
1-(3-acetylphenyl)-5-aminopyrazole-4-carboxylic acid
CID 82365360
5-cyclopropyl-1-[3-[(1R)-3-(dimethylcarbamoyl)cyclohexyl]phenyl]pyrazole-4-carboxylic acid
CID 139318399
ethyl 5-[2-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]cyclopropyl]-1-[3-(3-hydroxyphenyl)phenyl]pyrazole-4-carboxylate
CID 129024850
1-(3-fluorophenyl)-5-(oxolan-2-yl)pyrazole-4-carboxylic acid
CID 82361451
methyl 5-[2-[(Z)-1-hydrazinyl-2-(methylamino)ethenyl]cyclopropyl]-1-[3-methyl-5-[3-[(2R)-2-propylpiperidine-1-carbonyl]phenyl]phenyl]pyrazole-4-carboxylate
CID 145289832
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CID 43542935

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[(2Z,4Z)-4-fluoro-5-(pyrrolidine-1-carbonyl)hepta-2,4,6-trien-3-yl]phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[(2Z,4Z)-4-fluoro-5-(pyrrolidine-1-carbonyl)hepta-2,4,6-trien-3-yl]phenyl]pyrazole-4-carboxylic acid (CID 145289797) is 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[(2Z,4Z)-4-fluoro-5-(pyrrolidine-1-carbonyl)hepta-2,4,6-trien-3-yl]phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[(2Z,4Z)-4-fluoro-5-(pyrrolidine-1-carbonyl)hepta-2,4,6-trien-3-yl]phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[(2Z,4Z)-4-fluoro-5-(pyrrolidine-1-carbonyl)hepta-2,4,6-trien-3-yl]phenyl]pyrazole-4-carboxylic acid is C=C/C(C(=O)N1CCCC1)=C(F)\C(=C/C)c1cccc(-n2ncc(C(=O)O)c2[C@@H]2CC2/C(N)=C/NC)c1.
What is the InChIKey of 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[(2Z,4Z)-4-fluoro-5-(pyrrolidine-1-carbonyl)hepta-2,4,6-trien-3-yl]phenyl]pyrazole-4-carboxylic acid?
The InChIKey is HIIKIXYIGPJHMH-CTGGRKSUSA-N. The full InChI is InChI=1S/C28H32FN5O3/c1-4-19(25(29)20(5-2)27(35)33-11-6-7-12-33)17-9-8-10-18(13-17)34-26(23(15-32-34)28(36)37)22-14-21(22)24(30)16-31-3/h4-5,8-10,13,15-16,21-22,31H,2,6-7,11-12,14,30H2,1,3H3,(H,36,37)/b19-4-,24-16-,25-20-/t21?,22-/m1/s1.
What are the key properties of 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[(2Z,4Z)-4-fluoro-5-(pyrrolidine-1-carbonyl)hepta-2,4,6-trien-3-yl]phenyl]pyrazole-4-carboxylic acid?
5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[(2Z,4Z)-4-fluoro-5-(pyrrolidine-1-carbonyl)hepta-2,4,6-trien-3-yl]phenyl]pyrazole-4-carboxylic acid has a molecular weight of 505.59 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-2-[(Z)-1-amino-2-(methylamino)ethenyl]cyclopropyl]-1-[3-[(2Z,4Z)-4-fluoro-5-(pyrrolidine-1-carbonyl)hepta-2,4,6-trien-3-yl]phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 145289797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).