dimethyl 2-[3-(3-methoxyphenyl)-5-phenyl-1H-pyrazol-4-yl]cyclopropane-1,1-dicarboxylate

C23H22N2O5 — CID 46188325

IUPACdimethyl 2-[3-(3-methoxyphenyl)-5-phenyl-1H-pyrazol-4-yl]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1c1c(-c2cccc(OC)c2)n[nH]c1-c1ccccc1
InChIInChI=1S/C23H22N2O5/c1-28-16-11-7-10-15(12-16)20-18(19(24-25-20)14-8-5-4-6-9-14)17-13-23(17,21(26)29-2)22(27)30-3/h4-12,17H,13H2,1-3H3,(H,24,25)
InChIKeyCFKXSUIJWMWZGZ-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.57
Rot. Bonds6

About dimethyl 2-[3-(3-methoxyphenyl)-5-phenyl-1H-pyrazol-4-yl]cyclopropane-1,1-dicarboxylate

dimethyl 2-[3-(3-methoxyphenyl)-5-phenyl-1H-pyrazol-4-yl]cyclopropane-1,1-dicarboxylate (PubChem CID 46188325) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is dimethyl 2-[3-(3-methoxyphenyl)-5-phenyl-1H-pyrazol-4-yl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[3-(3-methoxyphenyl)-5-phenyl-1H-pyrazol-4-yl]cyclopropane-1,1-dicarboxylate
PubChem CID46188325
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Namedimethyl 2-[3-(3-methoxyphenyl)-5-phenyl-1H-pyrazol-4-yl]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1c1c(-c2cccc(OC)c2)n[nH]c1-c1ccccc1
InChIInChI=1S/C23H22N2O5/c1-28-16-11-7-10-15(12-16)20-18(19(24-25-20)14-8-5-4-6-9-14)17-13-23(17,21(26)29-2)22(27)30-3/h4-12,17H,13H2,1-3H3,(H,24,25)
InChIKeyCFKXSUIJWMWZGZ-UHFFFAOYSA-N
XLogP3.57
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(3-methoxyphenyl)-4-phenyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 19616411
dimethyl 2-(3-methoxyphenyl)cyclopropane-1,1-dicarboxylate
CID 132540324
4-(3-bromophenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 4874495
(4R)-3-(3-methoxyphenyl)-5-methyl-4-pyridin-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 51426415
N-[5-(furan-2-yl)-3-phenyl-1H-pyrazol-4-yl]-3-methoxybenzamide
CID 42687656
(4R)-4-(4-hydroxy-3-methoxyphenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 1489900
(4S)-4-(3-fluorophenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 1489876
(4R)-4-(4-tert-butylphenyl)-3-(3-methoxyphenyl)-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 51426511
N-[3-(3-methoxyphenyl)-5-propyl-1H-pyrazol-4-yl]-2-phenylacetamide
CID 42686943
3-(3-methoxyphenyl)-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
CID 169498783
4-[4-(3-methoxyphenyl)-6-oxo-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
CID 11957226
N-[5-ethyl-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]cyclohexanecarboxamide
CID 42686888

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-(3-methoxyphenyl)-5-phenyl-1H-pyrazol-4-yl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-[3-(3-methoxyphenyl)-5-phenyl-1H-pyrazol-4-yl]cyclopropane-1,1-dicarboxylate (CID 46188325) is dimethyl 2-[3-(3-methoxyphenyl)-5-phenyl-1H-pyrazol-4-yl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-[3-(3-methoxyphenyl)-5-phenyl-1H-pyrazol-4-yl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-[3-(3-methoxyphenyl)-5-phenyl-1H-pyrazol-4-yl]cyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC1c1c(-c2cccc(OC)c2)n[nH]c1-c1ccccc1.
What is the InChIKey of dimethyl 2-[3-(3-methoxyphenyl)-5-phenyl-1H-pyrazol-4-yl]cyclopropane-1,1-dicarboxylate?
The InChIKey is CFKXSUIJWMWZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-28-16-11-7-10-15(12-16)20-18(19(24-25-20)14-8-5-4-6-9-14)17-13-23(17,21(26)29-2)22(27)30-3/h4-12,17H,13H2,1-3H3,(H,24,25).
What are the key properties of dimethyl 2-[3-(3-methoxyphenyl)-5-phenyl-1H-pyrazol-4-yl]cyclopropane-1,1-dicarboxylate?
dimethyl 2-[3-(3-methoxyphenyl)-5-phenyl-1H-pyrazol-4-yl]cyclopropane-1,1-dicarboxylate has a molecular weight of 406.44 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-(3-methoxyphenyl)-5-phenyl-1H-pyrazol-4-yl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 46188325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).