1-[4-[4-[3-methyl-4-[(4-phenylpyrazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C30H25N3O3 — CID 51348023

IUPAC1-[4-[4-[3-methyl-4-[(4-phenylpyrazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1Cn1cc(-c2ccccc2)cn1
InChIInChI=1S/C30H25N3O3/c1-20-27(19-33-18-25(17-31-33)21-5-3-2-4-6-21)28(36-32-20)24-9-7-22(8-10-24)23-11-13-26(14-12-23)30(15-16-30)29(34)35/h2-14,17-18H,15-16,19H2,1H3,(H,34,35)
InChIKeyHKJURWJOSRTZCP-UHFFFAOYSA-N
MW475.55 g/mol
LogP6.35
Rot. Bonds7

About 1-[4-[4-[3-methyl-4-[(4-phenylpyrazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[3-methyl-4-[(4-phenylpyrazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 51348023) has the molecular formula C30H25N3O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 1-[4-[4-[3-methyl-4-[(4-phenylpyrazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[3-methyl-4-[(4-phenylpyrazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID51348023
Molecular FormulaC30H25N3O3
Molecular Weight475.55 g/mol
Exact Mass475.19
IUPAC Name1-[4-[4-[3-methyl-4-[(4-phenylpyrazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1Cn1cc(-c2ccccc2)cn1
InChIInChI=1S/C30H25N3O3/c1-20-27(19-33-18-25(17-31-33)21-5-3-2-4-6-21)28(36-32-20)24-9-7-22(8-10-24)23-11-13-26(14-12-23)30(15-16-30)29(34)35/h2-14,17-18H,15-16,19H2,1H3,(H,34,35)
InChIKeyHKJURWJOSRTZCP-UHFFFAOYSA-N
XLogP6.35
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-methyl-4-[(4-phenylpyrazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[3-methyl-4-[(4-phenylpyrazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 51348023) is 1-[4-[4-[3-methyl-4-[(4-phenylpyrazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[3-methyl-4-[(4-phenylpyrazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[3-methyl-4-[(4-phenylpyrazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1Cn1cc(-c2ccccc2)cn1.
What is the InChIKey of 1-[4-[4-[3-methyl-4-[(4-phenylpyrazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is HKJURWJOSRTZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O3/c1-20-27(19-33-18-25(17-31-33)21-5-3-2-4-6-21)28(36-32-20)24-9-7-22(8-10-24)23-11-13-26(14-12-23)30(15-16-30)29(34)35/h2-14,17-18H,15-16,19H2,1H3,(H,34,35).
What are the key properties of 1-[4-[4-[3-methyl-4-[(4-phenylpyrazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[3-methyl-4-[(4-phenylpyrazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 475.55 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-methyl-4-[(4-phenylpyrazol-1-yl)methyl]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 51348023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).