1-[4-[4-[1-methyl-5-(oxetan-3-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C24H23N3O5 — CID 71455701

IUPAC1-[4-[4-[1-methyl-5-(oxetan-3-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCn1ncc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)OC1COC1
InChIInChI=1S/C24H23N3O5/c1-27-21(26-23(30)32-19-13-31-14-19)20(12-25-27)17-4-2-15(3-5-17)16-6-8-18(9-7-16)24(10-11-24)22(28)29/h2-9,12,19H,10-11,13-14H2,1H3,(H,26,30)(H,28,29)
InChIKeyVTDOTUQBMZKOCE-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.82
Rot. Bonds6

About 1-[4-[4-[1-methyl-5-(oxetan-3-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[1-methyl-5-(oxetan-3-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71455701) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is 1-[4-[4-[1-methyl-5-(oxetan-3-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[1-methyl-5-(oxetan-3-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID71455701
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name1-[4-[4-[1-methyl-5-(oxetan-3-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCn1ncc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)OC1COC1
InChIInChI=1S/C24H23N3O5/c1-27-21(26-23(30)32-19-13-31-14-19)20(12-25-27)17-4-2-15(3-5-17)16-6-8-18(9-7-16)24(10-11-24)22(28)29/h2-9,12,19H,10-11,13-14H2,1H3,(H,26,30)(H,28,29)
InChIKeyVTDOTUQBMZKOCE-UHFFFAOYSA-N
XLogP3.82
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-methyl-5-(oxetan-3-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[1-methyl-5-(oxetan-3-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 71455701) is 1-[4-[4-[1-methyl-5-(oxetan-3-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[1-methyl-5-(oxetan-3-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[1-methyl-5-(oxetan-3-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cn1ncc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)OC1COC1.
What is the InChIKey of 1-[4-[4-[1-methyl-5-(oxetan-3-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is VTDOTUQBMZKOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-27-21(26-23(30)32-19-13-31-14-19)20(12-25-27)17-4-2-15(3-5-17)16-6-8-18(9-7-16)24(10-11-24)22(28)29/h2-9,12,19H,10-11,13-14H2,1H3,(H,26,30)(H,28,29).
What are the key properties of 1-[4-[4-[1-methyl-5-(oxetan-3-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[1-methyl-5-(oxetan-3-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 433.46 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-methyl-5-(oxetan-3-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71455701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).