ethyl 5-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]pyrazole-4-carboxylate

C21H20N4O5 — CID 46363391

IUPACethyl 5-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)Nc3ccc4c(c3)OCCO4)cc2)c1N
InChIInChI=1S/C21H20N4O5/c1-2-28-21(27)16-12-23-25(19(16)22)15-6-3-13(4-7-15)20(26)24-14-5-8-17-18(11-14)30-10-9-29-17/h3-8,11-12H,2,9-10,22H2,1H3,(H,24,26)
InChIKeyIJNXVPPWWCQTCW-UHFFFAOYSA-N
MW408.41 g/mol
LogP2.65
Rot. Bonds5

About ethyl 5-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]pyrazole-4-carboxylate

ethyl 5-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]pyrazole-4-carboxylate (PubChem CID 46363391) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is ethyl 5-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]pyrazole-4-carboxylate
PubChem CID46363391
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Nameethyl 5-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)Nc3ccc4c(c3)OCCO4)cc2)c1N
InChIInChI=1S/C21H20N4O5/c1-2-28-21(27)16-12-23-25(19(16)22)15-6-3-13(4-7-15)20(26)24-14-5-8-17-18(11-14)30-10-9-29-17/h3-8,11-12H,2,9-10,22H2,1H3,(H,24,26)
InChIKeyIJNXVPPWWCQTCW-UHFFFAOYSA-N
XLogP2.65
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-amino-1-[4-[(2-benzyl-1,3-dihydroisoindol-5-yl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363466
ethyl 5-amino-1-(4-carbamoylphenyl)pyrazole-4-carboxylate
CID 82365389
ethyl 5-amino-1-[4-[(2-methoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363359
ethyl 5-amino-1-[4-[(2-methoxy-5-methylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363406
ethyl 5-amino-1-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363346
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 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxylate
CID 31535174
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049446
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylpyrazole-4-carboxamide
CID 3249821
ethyl 1-[4-[(4-fluorophenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52583500
ethyl 5-amino-1-[5-[(4-ethoxyphenyl)carbamoyl]-2-pyridinyl]pyrazole-4-carboxylate
CID 50743577

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]pyrazole-4-carboxylate (CID 46363391) is ethyl 5-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3ccc4c(c3)OCCO4)cc2)c1N.
What is the InChIKey of ethyl 5-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]pyrazole-4-carboxylate?
The InChIKey is IJNXVPPWWCQTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-2-28-21(27)16-12-23-25(19(16)22)15-6-3-13(4-7-15)20(26)24-14-5-8-17-18(11-14)30-10-9-29-17/h3-8,11-12H,2,9-10,22H2,1H3,(H,24,26).
What are the key properties of ethyl 5-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]pyrazole-4-carboxylate?
ethyl 5-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]pyrazole-4-carboxylate has a molecular weight of 408.41 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 46363391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).