1-[4-[4-[4-(1-phenylethoxycarbonylamino)pyridazin-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C29H25N3O4 — CID 71266217

IUPAC1-[4-[4-[4-(1-phenylethoxycarbonylamino)pyridazin-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1ccnnc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1ccccc1
InChIInChI=1S/C29H25N3O4/c1-19(20-5-3-2-4-6-20)36-28(35)31-25-15-18-30-32-26(25)23-9-7-21(8-10-23)22-11-13-24(14-12-22)29(16-17-29)27(33)34/h2-15,18-19H,16-17H2,1H3,(H,33,34)(H,30,31,35)
InChIKeyREXXUZRKCPSHOX-UHFFFAOYSA-N
MW479.54 g/mol
LogP6.24
Rot. Bonds7

About 1-[4-[4-[4-(1-phenylethoxycarbonylamino)pyridazin-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-(1-phenylethoxycarbonylamino)pyridazin-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71266217) has the molecular formula C29H25N3O4 and a molecular weight of 479.54 g/mol. Its IUPAC name is 1-[4-[4-[4-(1-phenylethoxycarbonylamino)pyridazin-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[4-(1-phenylethoxycarbonylamino)pyridazin-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID71266217
Molecular FormulaC29H25N3O4
Molecular Weight479.54 g/mol
Exact Mass479.18
IUPAC Name1-[4-[4-[4-(1-phenylethoxycarbonylamino)pyridazin-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1ccnnc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1ccccc1
InChIInChI=1S/C29H25N3O4/c1-19(20-5-3-2-4-6-20)36-28(35)31-25-15-18-30-32-26(25)23-9-7-21(8-10-23)22-11-13-24(14-12-22)29(16-17-29)27(33)34/h2-15,18-19H,16-17H2,1H3,(H,33,34)(H,30,31,35)
InChIKeyREXXUZRKCPSHOX-UHFFFAOYSA-N
XLogP6.24
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-[5-(1-phenylethoxycarbonylamino)-1,2,4-triazin-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266846
1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]thiadiazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 89449096
1-[4-[4-[5-(1-phenylethoxycarbonylamino)thiadiazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266635
1-[4-[4-[5-(1-phenylethoxycarbonylamino)furo[2,3-c]pyridazin-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266874
1-[4-[4-[5-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266733
1-[4-[4-[3-(1-phenylethoxycarbonylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 78057625
1-[4-[4-[5-(1-phenylethoxycarbonylamino)tetrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71265955
1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 70856566
1-[4-[5-[4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-bicyclo[4.2.0]octa-1,3,5-trienyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266504
1-[4-[4-[3-ethyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66660644
1-[4-[4-[5-(1-phenylethoxycarbonylamino)-7H-pyrrolo[1,2-a]imidazol-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 161233232
1-[4-[4-[1-methyl-5-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethoxy]carbonylamino]triazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71455704

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(1-phenylethoxycarbonylamino)pyridazin-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[4-(1-phenylethoxycarbonylamino)pyridazin-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 71266217) is 1-[4-[4-[4-(1-phenylethoxycarbonylamino)pyridazin-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[4-(1-phenylethoxycarbonylamino)pyridazin-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[4-(1-phenylethoxycarbonylamino)pyridazin-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1ccnnc1-c1ccc(-c2ccc(C3(C(=O)O)CC3)cc2)cc1)c1ccccc1.
What is the InChIKey of 1-[4-[4-[4-(1-phenylethoxycarbonylamino)pyridazin-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is REXXUZRKCPSHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4/c1-19(20-5-3-2-4-6-20)36-28(35)31-25-15-18-30-32-26(25)23-9-7-21(8-10-23)22-11-13-24(14-12-22)29(16-17-29)27(33)34/h2-15,18-19H,16-17H2,1H3,(H,33,34)(H,30,31,35).
What are the key properties of 1-[4-[4-[4-(1-phenylethoxycarbonylamino)pyridazin-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[4-(1-phenylethoxycarbonylamino)pyridazin-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 479.54 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-(1-phenylethoxycarbonylamino)pyridazin-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71266217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).