4-cyclopropyl-2-[[4-[1-ethyl-4-(1-phenylethoxycarbonylamino)pyrazol-3-yl]phenyl]methoxy]butanoic acid

C28H33N3O5 — CID 172708928

IUPAC4-cyclopropyl-2-[[4-[1-ethyl-4-(1-phenylethoxycarbonylamino)pyrazol-3-yl]phenyl]methoxy]butanoic acid
SMILESCCn1cc(NC(=O)OC(C)c2ccccc2)c(-c2ccc(COC(CCC3CC3)C(=O)O)cc2)n1
InChIInChI=1S/C28H33N3O5/c1-3-31-17-24(29-28(34)36-19(2)22-7-5-4-6-8-22)26(30-31)23-14-11-21(12-15-23)18-35-25(27(32)33)16-13-20-9-10-20/h4-8,11-12,14-15,17,19-20,25H,3,9-10,13,16,18H2,1-2H3,(H,29,34)(H,32,33)
InChIKeyDZBZITVWZUCWSP-UHFFFAOYSA-N
MW491.59 g/mol
LogP6.04
Rot. Bonds12

About 4-cyclopropyl-2-[[4-[1-ethyl-4-(1-phenylethoxycarbonylamino)pyrazol-3-yl]phenyl]methoxy]butanoic acid

4-cyclopropyl-2-[[4-[1-ethyl-4-(1-phenylethoxycarbonylamino)pyrazol-3-yl]phenyl]methoxy]butanoic acid (PubChem CID 172708928) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is 4-cyclopropyl-2-[[4-[1-ethyl-4-(1-phenylethoxycarbonylamino)pyrazol-3-yl]phenyl]methoxy]butanoic acid.

Molecular Properties

Compound Name4-cyclopropyl-2-[[4-[1-ethyl-4-(1-phenylethoxycarbonylamino)pyrazol-3-yl]phenyl]methoxy]butanoic acid
PubChem CID172708928
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Name4-cyclopropyl-2-[[4-[1-ethyl-4-(1-phenylethoxycarbonylamino)pyrazol-3-yl]phenyl]methoxy]butanoic acid
SMILESCCn1cc(NC(=O)OC(C)c2ccccc2)c(-c2ccc(COC(CCC3CC3)C(=O)O)cc2)n1
InChIInChI=1S/C28H33N3O5/c1-3-31-17-24(29-28(34)36-19(2)22-7-5-4-6-8-22)26(30-31)23-14-11-21(12-15-23)18-35-25(27(32)33)16-13-20-9-10-20/h4-8,11-12,14-15,17,19-20,25H,3,9-10,13,16,18H2,1-2H3,(H,29,34)(H,32,33)
InChIKeyDZBZITVWZUCWSP-UHFFFAOYSA-N
XLogP6.04
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]propanoic acid
CID 90427390
4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid
CID 172722238
4-cyclopropyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]oxy]butanoic acid
CID 172771306
2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methoxy]-3-phenylpropanoic acid
CID 86290787
4-phenyl-3-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]butanoic acid
CID 90427471
4-cyclopropyl-2-[[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]benzoyl]amino]butanoic acid
CID 172724894
2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]imidazol-4-yl]phenyl]phenyl]acetic acid
CID 71610895
3-cyclopropyl-2-[[5-[3-fluoro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-pyridinyl]amino]propanoic acid
CID 90427426
1-phenylethyl N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate
CID 123921013
1-[4-[4-[4-(1-phenylethoxycarbonylamino)pyridazin-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266217
1-phenylethyl N-(2-chlorophenyl)carbamate
CID 174361176
[(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyltriazol-4-yl]carbamate
CID 71266457

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[[4-[1-ethyl-4-(1-phenylethoxycarbonylamino)pyrazol-3-yl]phenyl]methoxy]butanoic acid?
The IUPAC name of 4-cyclopropyl-2-[[4-[1-ethyl-4-(1-phenylethoxycarbonylamino)pyrazol-3-yl]phenyl]methoxy]butanoic acid (CID 172708928) is 4-cyclopropyl-2-[[4-[1-ethyl-4-(1-phenylethoxycarbonylamino)pyrazol-3-yl]phenyl]methoxy]butanoic acid.
What is the SMILES notation for 4-cyclopropyl-2-[[4-[1-ethyl-4-(1-phenylethoxycarbonylamino)pyrazol-3-yl]phenyl]methoxy]butanoic acid?
The canonical SMILES for 4-cyclopropyl-2-[[4-[1-ethyl-4-(1-phenylethoxycarbonylamino)pyrazol-3-yl]phenyl]methoxy]butanoic acid is CCn1cc(NC(=O)OC(C)c2ccccc2)c(-c2ccc(COC(CCC3CC3)C(=O)O)cc2)n1.
What is the InChIKey of 4-cyclopropyl-2-[[4-[1-ethyl-4-(1-phenylethoxycarbonylamino)pyrazol-3-yl]phenyl]methoxy]butanoic acid?
The InChIKey is DZBZITVWZUCWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-3-31-17-24(29-28(34)36-19(2)22-7-5-4-6-8-22)26(30-31)23-14-11-21(12-15-23)18-35-25(27(32)33)16-13-20-9-10-20/h4-8,11-12,14-15,17,19-20,25H,3,9-10,13,16,18H2,1-2H3,(H,29,34)(H,32,33).
What are the key properties of 4-cyclopropyl-2-[[4-[1-ethyl-4-(1-phenylethoxycarbonylamino)pyrazol-3-yl]phenyl]methoxy]butanoic acid?
4-cyclopropyl-2-[[4-[1-ethyl-4-(1-phenylethoxycarbonylamino)pyrazol-3-yl]phenyl]methoxy]butanoic acid has a molecular weight of 491.59 g/mol, XLogP of 6.04, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[[4-[1-ethyl-4-(1-phenylethoxycarbonylamino)pyrazol-3-yl]phenyl]methoxy]butanoic acid is sourced from PubChem (CID 172708928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).