1-[4-[2-fluoro-4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C29H26FN3O4 — CID 70819422

IUPAC1-[4-[2-fluoro-4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)c(F)c2)cnn1C)c1ccccc1
InChIInChI=1S/C29H26FN3O4/c1-18(19-6-4-3-5-7-19)37-28(36)32-26-24(17-31-33(26)2)21-10-13-23(25(30)16-21)20-8-11-22(12-9-20)29(14-15-29)27(34)35/h3-13,16-18H,14-15H2,1-2H3,(H,32,36)(H,34,35)
InChIKeyMGJYJSIHFJYGJW-UHFFFAOYSA-N
MW499.54 g/mol
LogP6.32
Rot. Bonds7

About 1-[4-[2-fluoro-4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[2-fluoro-4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 70819422) has the molecular formula C29H26FN3O4 and a molecular weight of 499.54 g/mol. Its IUPAC name is 1-[4-[2-fluoro-4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-fluoro-4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID70819422
Molecular FormulaC29H26FN3O4
Molecular Weight499.54 g/mol
Exact Mass499.19
IUPAC Name1-[4-[2-fluoro-4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)c(F)c2)cnn1C)c1ccccc1
InChIInChI=1S/C29H26FN3O4/c1-18(19-6-4-3-5-7-19)37-28(36)32-26-24(17-31-33(26)2)21-10-13-23(25(30)16-21)20-8-11-22(12-9-20)29(14-15-29)27(34)35/h3-13,16-18H,14-15H2,1-2H3,(H,32,36)(H,34,35)
InChIKeyMGJYJSIHFJYGJW-UHFFFAOYSA-N
XLogP6.32
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.54
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-fluoro-4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[2-fluoro-4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 70819422) is 1-[4-[2-fluoro-4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[2-fluoro-4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[2-fluoro-4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)c(F)c2)cnn1C)c1ccccc1.
What is the InChIKey of 1-[4-[2-fluoro-4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is MGJYJSIHFJYGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O4/c1-18(19-6-4-3-5-7-19)37-28(36)32-26-24(17-31-33(26)2)21-10-13-23(25(30)16-21)20-8-11-22(12-9-20)29(14-15-29)27(34)35/h3-13,16-18H,14-15H2,1-2H3,(H,32,36)(H,34,35).
What are the key properties of 1-[4-[2-fluoro-4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[2-fluoro-4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 499.54 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-fluoro-4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70819422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).