ethyl 1-[4-[2-cyanoethyl(oxan-4-yl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate

C22H26N4O4 — CID 56534735

IUPACethyl 1-[4-[2-cyanoethyl(oxan-4-yl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)N(CCC#N)C3CCOCC3)cc2)c1C
InChIInChI=1S/C22H26N4O4/c1-3-30-22(28)20-15-24-26(16(20)2)19-7-5-17(6-8-19)21(27)25(12-4-11-23)18-9-13-29-14-10-18/h5-8,15,18H,3-4,9-10,12-14H2,1-2H3
InChIKeyOEXAWZNUFRQZEJ-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.89
Rot. Bonds7

About ethyl 1-[4-[2-cyanoethyl(oxan-4-yl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate

ethyl 1-[4-[2-cyanoethyl(oxan-4-yl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate (PubChem CID 56534735) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is ethyl 1-[4-[2-cyanoethyl(oxan-4-yl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[2-cyanoethyl(oxan-4-yl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
PubChem CID56534735
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Nameethyl 1-[4-[2-cyanoethyl(oxan-4-yl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)N(CCC#N)C3CCOCC3)cc2)c1C
InChIInChI=1S/C22H26N4O4/c1-3-30-22(28)20-15-24-26(16(20)2)19-7-5-17(6-8-19)21(27)25(12-4-11-23)18-9-13-29-14-10-18/h5-8,15,18H,3-4,9-10,12-14H2,1-2H3
InChIKeyOEXAWZNUFRQZEJ-UHFFFAOYSA-N
XLogP2.89
TPSA97.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[2-cyanoethyl(oxan-4-yl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[2-cyanoethyl(oxan-4-yl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate (CID 56534735) is ethyl 1-[4-[2-cyanoethyl(oxan-4-yl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[2-cyanoethyl(oxan-4-yl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[2-cyanoethyl(oxan-4-yl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)N(CCC#N)C3CCOCC3)cc2)c1C.
What is the InChIKey of ethyl 1-[4-[2-cyanoethyl(oxan-4-yl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The InChIKey is OEXAWZNUFRQZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-3-30-22(28)20-15-24-26(16(20)2)19-7-5-17(6-8-19)21(27)25(12-4-11-23)18-9-13-29-14-10-18/h5-8,15,18H,3-4,9-10,12-14H2,1-2H3.
What are the key properties of ethyl 1-[4-[2-cyanoethyl(oxan-4-yl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
ethyl 1-[4-[2-cyanoethyl(oxan-4-yl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[2-cyanoethyl(oxan-4-yl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 56534735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).