3-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]oxetane-3-carboxylic acid

C29H27N3O5 — CID 70819452

IUPAC3-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]oxetane-3-carboxylic acid
SMILESCC(OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)COC4)cc3)cc2)cnn1C)c1ccccc1
InChIInChI=1S/C29H27N3O5/c1-19(20-6-4-3-5-7-20)37-28(35)31-26-25(16-30-32(26)2)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(27(33)34)17-36-18-29/h3-16,19H,17-18H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyPZRBXCHAYRZFRC-UHFFFAOYSA-N
MW497.55 g/mol
LogP5.42
Rot. Bonds7

About 3-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]oxetane-3-carboxylic acid

3-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]oxetane-3-carboxylic acid (PubChem CID 70819452) has the molecular formula C29H27N3O5 and a molecular weight of 497.55 g/mol. Its IUPAC name is 3-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]oxetane-3-carboxylic acid
PubChem CID70819452
Molecular FormulaC29H27N3O5
Molecular Weight497.55 g/mol
Exact Mass497.20
IUPAC Name3-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]oxetane-3-carboxylic acid
SMILESCC(OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)COC4)cc3)cc2)cnn1C)c1ccccc1
InChIInChI=1S/C29H27N3O5/c1-19(20-6-4-3-5-7-20)37-28(35)31-26-25(16-30-32(26)2)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(27(33)34)17-36-18-29/h3-16,19H,17-18H2,1-2H3,(H,31,35)(H,33,34)
InChIKeyPZRBXCHAYRZFRC-UHFFFAOYSA-N
XLogP5.42
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 70819347
methyl 1-[4-[6-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]-3-pyridinyl]phenyl]cyclopropane-1-carboxylate
CID 70819364
[(1R)-1-phenylethyl] N-[4-(4-aminophenyl)-1-methylpyrazol-5-yl]carbamate
CID 90298894
1-[4-[4-[5-[[cyclopropyl(phenyl)methoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 70819224
methyl 1-[4-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71264564
1-[4-[4-[5-[[(2R)-butan-2-yl]oxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71462859
2-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]acetic acid
CID 70819507
(6-formyl-3,4,5-trihydroxyoxan-2-yl) 1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 90315779
methyl 1-[4-[4-[1-cyclopropyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 78057947
[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl] trifluoromethanesulfonate
CID 88996352
(2R)-2-[3-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]prop-2-ynoylamino]propanoic acid
CID 90298856
4-fluoro-2-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenoxy]benzoic acid
CID 123185550

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]oxetane-3-carboxylic acid (CID 70819452) is 3-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]oxetane-3-carboxylic acid is CC(OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)COC4)cc3)cc2)cnn1C)c1ccccc1.
What is the InChIKey of 3-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]oxetane-3-carboxylic acid?
The InChIKey is PZRBXCHAYRZFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5/c1-19(20-6-4-3-5-7-20)37-28(35)31-26-25(16-30-32(26)2)23-10-8-21(9-11-23)22-12-14-24(15-13-22)29(27(33)34)17-36-18-29/h3-16,19H,17-18H2,1-2H3,(H,31,35)(H,33,34).
What are the key properties of 3-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]oxetane-3-carboxylic acid?
3-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]oxetane-3-carboxylic acid has a molecular weight of 497.55 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 70819452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).