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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Related Compounds

5-[1-(tert-butoxycarbonyl)piperidin-4-yl]-1-(4-methylphenyl)-1H-pyrazole-4-carboxylic acid
CID 3245523
Ethyl 1,3-diphenyl-1H-pyrazole-4-carboxylate
CID 882876
Tert-butyl 4-[cyclopropyl-[4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoyl]amino]piperidine-1-carboxylate
CID 89995533
1H-Pyrazole-4-carboxylic acid, 5-cyano-1-(3-methylphenyl)-, ethyl ester
CID 163672
ethyl 4-{[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]amino}benzoate
CID 16026493
Methyl 5-(benzoyloxyiminomethyl)-1-phenylpyrazole-4-carboxylate
CID 2745768
Cyto2A3
CID 2801038
Tert-butyl 4-[1-(2,4-dimethylphenyl)-4-{[4-(ethoxycarbonyl)phenyl]carbamoyl}-1H-pyrazol-5-YL]piperidine-1-carboxylate
CID 16024164
ethyl 1,5-diphenyl-1H-pyrazole-4-carboxylate
CID 3764386
Ethyl 1-[4-(2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 162676226
tert-butyl-4-(4-(ethoxycarbonyl)-1-(4-isopropylphenyl)-1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 6622666
Tert-butyl 4-[cyclopropyl-[4-(4-ethoxycarbonyl-3,5-dimethylpyrazol-1-yl)benzoyl]amino]piperidine-1-carboxylate
CID 89995529

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).