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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Related Compounds

ethyl 5-(2-morpholin-4-ylethoxy)-1-(4-phenylphenyl)pyrazole-4-carboxylate
CID 18693283
ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-nitrophenyl)phenyl]pyrazole-4-carboxylate
CID 18693281
[5-(2-morpholin-4-ylethoxy)-1-(4-propan-2-ylphenyl)pyrazol-4-yl]methanol
CID 18693277
2-methyl-1-[2-(2-morpholin-4-ylethoxy)phenyl]propan-1-one
CID 118041363
2-[3-methyl-4-(2-morpholin-4-ylethoxy)phenyl]benzoic acid
CID 166265933
(2S)-2-amino-4-methyl-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pentanamide
CID 119865271
ethyl 5-[(1-methylpiperazin-2-yl)methoxy]-1-(4-propan-2-ylphenyl)pyrazole-4-carboxylate
CID 139889820
(2R)-2-[2-(2-methylpropyl)phenyl]-N-(2-morpholin-4-ylethyl)propanamide;hydrochloride
CID 121452297
2-morpholin-4-ylethyl 4-(2-chlorophenyl)-2-cyano-3-methylbenzoate
CID 22413413
ethyl 2-amino-4-(2-methoxyethoxy)-5-(2-morpholin-4-ylethoxy)benzoate
CID 11079114
(1S)-1-[2-(2-morpholin-4-ylethoxy)phenyl]ethanamine
CID 78936484
2-morpholin-4-ylethyl 2-iodobenzoate
CID 989917

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).