1-[4-[4-[5-(cyclobutyloxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C25H25N3O4 — CID 71459352

IUPAC1-[4-[4-[5-(cyclobutyloxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCn1ncc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)OC1CCC1
InChIInChI=1S/C25H25N3O4/c1-28-22(27-24(31)32-20-3-2-4-20)21(15-26-28)18-7-5-16(6-8-18)17-9-11-19(12-10-17)25(13-14-25)23(29)30/h5-12,15,20H,2-4,13-14H2,1H3,(H,27,31)(H,29,30)
InChIKeyCJBZKRPBSHOGLR-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.97
Rot. Bonds6

About 1-[4-[4-[5-(cyclobutyloxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[5-(cyclobutyloxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71459352) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 1-[4-[4-[5-(cyclobutyloxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[5-(cyclobutyloxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID71459352
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name1-[4-[4-[5-(cyclobutyloxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCn1ncc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)OC1CCC1
InChIInChI=1S/C25H25N3O4/c1-28-22(27-24(31)32-20-3-2-4-20)21(15-26-28)18-7-5-16(6-8-18)17-9-11-19(12-10-17)25(13-14-25)23(29)30/h5-12,15,20H,2-4,13-14H2,1H3,(H,27,31)(H,29,30)
InChIKeyCJBZKRPBSHOGLR-UHFFFAOYSA-N
XLogP4.97
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-1-(4'-(1-Methyl-5-(((1-phenylethoxy)carbonyl)amino)-1H-pyrazol-4-yl)-[1,1'-biphenyl]-4-yl)cyclopropanecarboxylic acid
CID 66553162
1-[4-[4-[1-methyl-5-[[(2R)-3-methylbutan-2-yl]oxycarbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 70819309
{4'-[1-methyl-5-((R)-1-phenyl-ethoxycarbonylamino)-1H-pyrazol-4-yl]-biphenyl-4-yl}-acetic acid
CID 70819507
1-[4-[4-[5-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71452130
1-(4'-(5-((1-(4-fluorophenyl)ethoxy)carbonylamino)-1-methyl-1H-pyrazol-4-yl)biphenyl-4-yl)-cyclopropanecarboxylic acid
CID 71452131
1-{4'-[5-((R)-1,2-dimethyl-propoxycarbonylamino)-1-methyl-1H-[1,2,3]triazol-4-yl]-biphenyl-4-yl}-cyclopropanecarboxylic acid
CID 71457479
1-[4-[4-[1-methyl-5-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71462858
(R)-1-{4'-[5-(sec-butoxycarbonylamino)-1-methyl-1H-pyrazol-4-yl]-biphenyl-4-yl}-cyclopropanecarboxylic acid
CID 71462859
1-{4'-[1-methyl-5-((R)-1-phenyl-ethoxycarbonylamino)-1H-pyrazol-4-yl]-biphenyl-4-yl}-cyclopropanecarboxylic acid ethyl ester
CID 71450323
{4-[1-Methyl-5-((R)-1-phenyl-ethoxycarbonylamino)-1H-pyrazol-4-yl]-phenyl}-acetic acid
CID 71453961
1-[4-[4-[1-Methyl-5-(oxetan-3-yloxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71455701
2-methyl-4-phenyl-2H-pyrazol-3-yl-carbamic acid (R)-1-phenyl-ethyl ester
CID 71457483

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-(cyclobutyloxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[5-(cyclobutyloxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 71459352) is 1-[4-[4-[5-(cyclobutyloxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[5-(cyclobutyloxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[5-(cyclobutyloxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cn1ncc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)OC1CCC1.
What is the InChIKey of 1-[4-[4-[5-(cyclobutyloxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is CJBZKRPBSHOGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-28-22(27-24(31)32-20-3-2-4-20)21(15-26-28)18-7-5-16(6-8-18)17-9-11-19(12-10-17)25(13-14-25)23(29)30/h5-12,15,20H,2-4,13-14H2,1H3,(H,27,31)(H,29,30).
What are the key properties of 1-[4-[4-[5-(cyclobutyloxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[5-(cyclobutyloxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 431.49 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-(cyclobutyloxycarbonylamino)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71459352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).