1-[4-[4-[2-methyl-3-[1-(2-methylphenyl)ethoxycarbonylamino]-5-oxo-1H-pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C30H29N3O5 — CID 85469231

IUPAC1-[4-[4-[2-methyl-3-[1-(2-methylphenyl)ethoxycarbonylamino]-5-oxo-1H-pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1ccccc1C(C)OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c(=O)[nH]n1C
InChIInChI=1S/C30H29N3O5/c1-18-6-4-5-7-24(18)19(2)38-29(37)31-26-25(27(34)32-33(26)3)22-10-8-20(9-11-22)21-12-14-23(15-13-21)30(16-17-30)28(35)36/h4-15,19H,16-17H2,1-3H3,(H,31,37)(H,32,34)(H,35,36)
InChIKeyPUJGJYWVUCOCMB-UHFFFAOYSA-N
MW511.58 g/mol
LogP5.78
Rot. Bonds7

About 1-[4-[4-[2-methyl-3-[1-(2-methylphenyl)ethoxycarbonylamino]-5-oxo-1H-pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[2-methyl-3-[1-(2-methylphenyl)ethoxycarbonylamino]-5-oxo-1H-pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 85469231) has the molecular formula C30H29N3O5 and a molecular weight of 511.58 g/mol. Its IUPAC name is 1-[4-[4-[2-methyl-3-[1-(2-methylphenyl)ethoxycarbonylamino]-5-oxo-1H-pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[2-methyl-3-[1-(2-methylphenyl)ethoxycarbonylamino]-5-oxo-1H-pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID85469231
Molecular FormulaC30H29N3O5
Molecular Weight511.58 g/mol
Exact Mass511.21
IUPAC Name1-[4-[4-[2-methyl-3-[1-(2-methylphenyl)ethoxycarbonylamino]-5-oxo-1H-pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1ccccc1C(C)OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c(=O)[nH]n1C
InChIInChI=1S/C30H29N3O5/c1-18-6-4-5-7-24(18)19(2)38-29(37)31-26-25(27(34)32-33(26)3)22-10-8-20(9-11-22)21-12-14-23(15-13-21)30(16-17-30)28(35)36/h4-15,19H,16-17H2,1-3H3,(H,31,37)(H,32,34)(H,35,36)
InChIKeyPUJGJYWVUCOCMB-UHFFFAOYSA-N
XLogP5.78
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 90427910
1-[4-[4-[4-[1-(2-bromophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
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CID 159705513
1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2,4-triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 78057905
1-[4-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 70856566
1-[4-[6-[3-methyl-4-[1-(2-methylphenyl)ethoxycarbonylamino]-1,2-oxazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 172622759
1-[4-[2-[5-chloro-3-[1-(4-methylthiophen-3-yl)ethoxycarbonylamino]thiophen-2-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 175013801
1-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,3-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 78057650
1-[4-[4-[4-methyl-5-(propan-2-yloxycarbonylamino)triazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 72709716
4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylic acid
CID 71266655
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CID 118480375

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-methyl-3-[1-(2-methylphenyl)ethoxycarbonylamino]-5-oxo-1H-pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[2-methyl-3-[1-(2-methylphenyl)ethoxycarbonylamino]-5-oxo-1H-pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 85469231) is 1-[4-[4-[2-methyl-3-[1-(2-methylphenyl)ethoxycarbonylamino]-5-oxo-1H-pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[2-methyl-3-[1-(2-methylphenyl)ethoxycarbonylamino]-5-oxo-1H-pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[2-methyl-3-[1-(2-methylphenyl)ethoxycarbonylamino]-5-oxo-1H-pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1ccccc1C(C)OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c(=O)[nH]n1C.
What is the InChIKey of 1-[4-[4-[2-methyl-3-[1-(2-methylphenyl)ethoxycarbonylamino]-5-oxo-1H-pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is PUJGJYWVUCOCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5/c1-18-6-4-5-7-24(18)19(2)38-29(37)31-26-25(27(34)32-33(26)3)22-10-8-20(9-11-22)21-12-14-23(15-13-21)30(16-17-30)28(35)36/h4-15,19H,16-17H2,1-3H3,(H,31,37)(H,32,34)(H,35,36).
What are the key properties of 1-[4-[4-[2-methyl-3-[1-(2-methylphenyl)ethoxycarbonylamino]-5-oxo-1H-pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[2-methyl-3-[1-(2-methylphenyl)ethoxycarbonylamino]-5-oxo-1H-pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 511.58 g/mol, XLogP of 5.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-methyl-3-[1-(2-methylphenyl)ethoxycarbonylamino]-5-oxo-1H-pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 85469231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).