ethyl 1-[4-[2-(2-methylpropyl)phenyl]phenyl]-5-(2-morpholin-4-ylethoxy)pyrazole-4-carboxylate

C28H35N3O4 — CID 18693307

IUPACethyl 1-[4-[2-(2-methylpropyl)phenyl]phenyl]-5-(2-morpholin-4-ylethoxy)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(-c3ccccc3CC(C)C)cc2)c1OCCN1CCOCC1
InChIInChI=1S/C28H35N3O4/c1-4-34-28(32)26-20-29-31(27(26)35-18-15-30-13-16-33-17-14-30)24-11-9-22(10-12-24)25-8-6-5-7-23(25)19-21(2)3/h5-12,20-21H,4,13-19H2,1-3H3
InChIKeyKTQACIKLDWBIIO-UHFFFAOYSA-N
MW477.61 g/mol
LogP4.63
Rot. Bonds10

About ethyl 1-[4-[2-(2-methylpropyl)phenyl]phenyl]-5-(2-morpholin-4-ylethoxy)pyrazole-4-carboxylate

ethyl 1-[4-[2-(2-methylpropyl)phenyl]phenyl]-5-(2-morpholin-4-ylethoxy)pyrazole-4-carboxylate (PubChem CID 18693307) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is ethyl 1-[4-[2-(2-methylpropyl)phenyl]phenyl]-5-(2-morpholin-4-ylethoxy)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[2-(2-methylpropyl)phenyl]phenyl]-5-(2-morpholin-4-ylethoxy)pyrazole-4-carboxylate
PubChem CID18693307
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Nameethyl 1-[4-[2-(2-methylpropyl)phenyl]phenyl]-5-(2-morpholin-4-ylethoxy)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(-c3ccccc3CC(C)C)cc2)c1OCCN1CCOCC1
InChIInChI=1S/C28H35N3O4/c1-4-34-28(32)26-20-29-31(27(26)35-18-15-30-13-16-33-17-14-30)24-11-9-22(10-12-24)25-8-6-5-7-23(25)19-21(2)3/h5-12,20-21H,4,13-19H2,1-3H3
InChIKeyKTQACIKLDWBIIO-UHFFFAOYSA-N
XLogP4.63
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.63
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-(2-methylpropyl)phenyl]phenyl]-5-(2-morpholin-4-ylethoxy)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[2-(2-methylpropyl)phenyl]phenyl]-5-(2-morpholin-4-ylethoxy)pyrazole-4-carboxylate (CID 18693307) is ethyl 1-[4-[2-(2-methylpropyl)phenyl]phenyl]-5-(2-morpholin-4-ylethoxy)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[2-(2-methylpropyl)phenyl]phenyl]-5-(2-morpholin-4-ylethoxy)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[2-(2-methylpropyl)phenyl]phenyl]-5-(2-morpholin-4-ylethoxy)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(-c3ccccc3CC(C)C)cc2)c1OCCN1CCOCC1.
What is the InChIKey of ethyl 1-[4-[2-(2-methylpropyl)phenyl]phenyl]-5-(2-morpholin-4-ylethoxy)pyrazole-4-carboxylate?
The InChIKey is KTQACIKLDWBIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-4-34-28(32)26-20-29-31(27(26)35-18-15-30-13-16-33-17-14-30)24-11-9-22(10-12-24)25-8-6-5-7-23(25)19-21(2)3/h5-12,20-21H,4,13-19H2,1-3H3.
What are the key properties of ethyl 1-[4-[2-(2-methylpropyl)phenyl]phenyl]-5-(2-morpholin-4-ylethoxy)pyrazole-4-carboxylate?
ethyl 1-[4-[2-(2-methylpropyl)phenyl]phenyl]-5-(2-morpholin-4-ylethoxy)pyrazole-4-carboxylate has a molecular weight of 477.61 g/mol, XLogP of 4.63, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[2-(2-methylpropyl)phenyl]phenyl]-5-(2-morpholin-4-ylethoxy)pyrazole-4-carboxylate is sourced from PubChem (CID 18693307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).