ethyl 1-[4-[4-[5-(1-hydroxyprop-2-ynyl)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C25H24N2O3 — CID 86697091

IUPACethyl 1-[4-[4-[5-(1-hydroxyprop-2-ynyl)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESC#CC(O)c1c(-c2ccc(-c3ccc(C4(C(=O)OCC)CC4)cc3)cc2)cnn1C
InChIInChI=1S/C25H24N2O3/c1-4-22(28)23-21(16-26-27(23)3)19-8-6-17(7-9-19)18-10-12-20(13-11-18)25(14-15-25)24(29)30-5-2/h1,6-13,16,22,28H,5,14-15H2,2-3H3
InChIKeyRBMWIUQNMZSPOV-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.02
Rot. Bonds6

About ethyl 1-[4-[4-[5-(1-hydroxyprop-2-ynyl)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[4-[5-(1-hydroxyprop-2-ynyl)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 86697091) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl 1-[4-[4-[5-(1-hydroxyprop-2-ynyl)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-[5-(1-hydroxyprop-2-ynyl)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID86697091
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Nameethyl 1-[4-[4-[5-(1-hydroxyprop-2-ynyl)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESC#CC(O)c1c(-c2ccc(-c3ccc(C4(C(=O)OCC)CC4)cc3)cc2)cnn1C
InChIInChI=1S/C25H24N2O3/c1-4-22(28)23-21(16-26-27(23)3)19-8-6-17(7-9-19)18-10-12-20(13-11-18)25(14-15-25)24(29)30-5-2/h1,6-13,16,22,28H,5,14-15H2,2-3H3
InChIKeyRBMWIUQNMZSPOV-UHFFFAOYSA-N
XLogP4.02
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[4-[4-[5-[(3-methoxy-1-phenylpropoxy)carbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 70819257
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293
ethyl 1-[4-(4-formylphenyl)phenyl]cyclopropane-1-carboxylate
CID 89411934
methyl 1-[4-[4-[1-methyl-5-(phenylmethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 70819505
ethyl 4,4-dimethyl-1-(4-methylphenyl)cyclohexane-1-carboxylate
CID 15029983
1-[4-[4-[5-[[(2R)-butan-2-yl]oxycarbonylamino]-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71462859
ethyl 1-(4-methylphenyl)cyclopentane-1-carboxylate
CID 15029975
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
ethyl 1-(6-pyrrolidin-1-yl-3-pyridinyl)cyclopropane-1-carboxylate
CID 66661814
1-[4-[4-[1-methyl-5-(methylamino)pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 144533815
ethyl 1-[4-[4-(pyridin-3-ylmethoxymethyl)phenyl]phenyl]cyclopropane-1-carboxylate
CID 90047724
ethyl 1-(3,4-dichlorophenyl)cyclopropane-1-carboxylate
CID 105426581

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-[5-(1-hydroxyprop-2-ynyl)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[4-[5-(1-hydroxyprop-2-ynyl)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 86697091) is ethyl 1-[4-[4-[5-(1-hydroxyprop-2-ynyl)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-[5-(1-hydroxyprop-2-ynyl)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-[5-(1-hydroxyprop-2-ynyl)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate is C#CC(O)c1c(-c2ccc(-c3ccc(C4(C(=O)OCC)CC4)cc3)cc2)cnn1C.
What is the InChIKey of ethyl 1-[4-[4-[5-(1-hydroxyprop-2-ynyl)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is RBMWIUQNMZSPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-4-22(28)23-21(16-26-27(23)3)19-8-6-17(7-9-19)18-10-12-20(13-11-18)25(14-15-25)24(29)30-5-2/h1,6-13,16,22,28H,5,14-15H2,2-3H3.
What are the key properties of ethyl 1-[4-[4-[5-(1-hydroxyprop-2-ynyl)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[4-[5-(1-hydroxyprop-2-ynyl)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-[5-(1-hydroxyprop-2-ynyl)-1-methylpyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 86697091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).