ethyl 5-amino-1-[4-[(2-benzyl-1,3-dihydroisoindol-5-yl)carbamoyl]phenyl]pyrazole-4-carboxylate

C28H27N5O3 — CID 46363466

IUPACethyl 5-amino-1-[4-[(2-benzyl-1,3-dihydroisoindol-5-yl)carbamoyl]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)Nc3ccc4c(c3)CN(Cc3ccccc3)C4)cc2)c1N
InChIInChI=1S/C28H27N5O3/c1-2-36-28(35)25-15-30-33(26(25)29)24-12-9-20(10-13-24)27(34)31-23-11-8-21-17-32(18-22(21)14-23)16-19-6-4-3-5-7-19/h3-15H,2,16-18,29H2,1H3,(H,31,34)
InChIKeyHKWWIHUPZBGABR-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.40
Rot. Bonds7

About ethyl 5-amino-1-[4-[(2-benzyl-1,3-dihydroisoindol-5-yl)carbamoyl]phenyl]pyrazole-4-carboxylate

ethyl 5-amino-1-[4-[(2-benzyl-1,3-dihydroisoindol-5-yl)carbamoyl]phenyl]pyrazole-4-carboxylate (PubChem CID 46363466) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is ethyl 5-amino-1-[4-[(2-benzyl-1,3-dihydroisoindol-5-yl)carbamoyl]phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[4-[(2-benzyl-1,3-dihydroisoindol-5-yl)carbamoyl]phenyl]pyrazole-4-carboxylate
PubChem CID46363466
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Nameethyl 5-amino-1-[4-[(2-benzyl-1,3-dihydroisoindol-5-yl)carbamoyl]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)Nc3ccc4c(c3)CN(Cc3ccccc3)C4)cc2)c1N
InChIInChI=1S/C28H27N5O3/c1-2-36-28(35)25-15-30-33(26(25)29)24-12-9-20(10-13-24)27(34)31-23-11-8-21-17-32(18-22(21)14-23)16-19-6-4-3-5-7-19/h3-15H,2,16-18,29H2,1H3,(H,31,34)
InChIKeyHKWWIHUPZBGABR-UHFFFAOYSA-N
XLogP4.40
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-amino-1-[4-[(4-ethoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363369
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CID 46363391
ethyl 5-amino-1-[4-[(3-methoxyphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363338
ethyl 5-amino-1-[4-(3-phenylpropylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363360
ethyl 5-amino-1-[4-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363359
ethyl 5-methyl-1-[4-[[4-(phenylcarbamoylamino)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylate
CID 55683117
ethyl 5-amino-1-[4-(1-phenylethylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363371
ethyl 5-amino-1-[4-(propylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46363367
ethyl 5-amino-1-[4-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylcarbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363442
ethyl 1-[4-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 38044668
ethyl 5-amino-1-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363346
ethyl 5-amino-1-(4-carbamoylphenyl)pyrazole-4-carboxylate
CID 82365389

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[4-[(2-benzyl-1,3-dihydroisoindol-5-yl)carbamoyl]phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[4-[(2-benzyl-1,3-dihydroisoindol-5-yl)carbamoyl]phenyl]pyrazole-4-carboxylate (CID 46363466) is ethyl 5-amino-1-[4-[(2-benzyl-1,3-dihydroisoindol-5-yl)carbamoyl]phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[4-[(2-benzyl-1,3-dihydroisoindol-5-yl)carbamoyl]phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[4-[(2-benzyl-1,3-dihydroisoindol-5-yl)carbamoyl]phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3ccc4c(c3)CN(Cc3ccccc3)C4)cc2)c1N.
What is the InChIKey of ethyl 5-amino-1-[4-[(2-benzyl-1,3-dihydroisoindol-5-yl)carbamoyl]phenyl]pyrazole-4-carboxylate?
The InChIKey is HKWWIHUPZBGABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-2-36-28(35)25-15-30-33(26(25)29)24-12-9-20(10-13-24)27(34)31-23-11-8-21-17-32(18-22(21)14-23)16-19-6-4-3-5-7-19/h3-15H,2,16-18,29H2,1H3,(H,31,34).
What are the key properties of ethyl 5-amino-1-[4-[(2-benzyl-1,3-dihydroisoindol-5-yl)carbamoyl]phenyl]pyrazole-4-carboxylate?
ethyl 5-amino-1-[4-[(2-benzyl-1,3-dihydroisoindol-5-yl)carbamoyl]phenyl]pyrazole-4-carboxylate has a molecular weight of 481.56 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[4-[(2-benzyl-1,3-dihydroisoindol-5-yl)carbamoyl]phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 46363466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).