cis-methyl (1R,2R)-2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate

C22H22N2O3 — CID 130386930

IUPACcis-methyl (1R,2R)-2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]1COc1ccc(-c2cnn(Cc3ccccc3)c2)cc1
InChIInChI=1S/C22H22N2O3/c1-26-22(25)21-11-18(21)15-27-20-9-7-17(8-10-20)19-12-23-24(14-19)13-16-5-3-2-4-6-16/h2-10,12,14,18,21H,11,13,15H2,1H3/t18-,21+/m0/s1
InChIKeyHHKRGMPUEROBNX-GHTZIAJQSA-N
MW362.43 g/mol
LogP3.79
Rot. Bonds7

About cis-methyl (1R,2R)-2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate

cis-methyl (1R,2R)-2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate (PubChem CID 130386930) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is cis-methyl (1R,2R)-2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2R)-2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
PubChem CID130386930
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Namecis-methyl (1R,2R)-2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]1COc1ccc(-c2cnn(Cc3ccccc3)c2)cc1
InChIInChI=1S/C22H22N2O3/c1-26-22(25)21-11-18(21)15-27-20-9-7-17(8-10-20)19-12-23-24(14-19)13-16-5-3-2-4-6-16/h2-10,12,14,18,21H,11,13,15H2,1H3/t18-,21+/m0/s1
InChIKeyHHKRGMPUEROBNX-GHTZIAJQSA-N
XLogP3.79
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cis-methyl (1S,2S)-2-[(4-bromophenoxy)methyl]cyclopropane-1-carboxylate
CID 130399616
methyl 4-(1-benzylpyrazol-4-yl)-5-chlorothiophene-2-carboxylate
CID 68761823
4-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]aniline
CID 63328527
trans-methyl (1R,2R)-2-benzylcyclopropane-1-carboxylate
CID 71409329
cis-methyl (1R,2R)-2-[[4-[3-fluoro-5-(2-methylprop-2-enoxy)phenyl]phenoxy]methyl]cyclopropane-1-carboxylate
CID 118946967
1-benzyl-N-(2-methoxyethyl)pyrazole-4-carboxamide
CID 27659405
N-methyl-1-[4-[(4-phenylpyrazol-1-yl)methyl]phenyl]methanamine
CID 62771701
cis-ethyl (1S,2S)-2-[(4-methylphenoxy)methyl]cyclopropane-1-carboxylate
CID 142479617
1-[(2S,3R)-6-(1-benzylpyrazol-4-yl)-2-hydroxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 163619897
4-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]aniline
CID 63328526
1-benzyl-4-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]pyrazole
CID 47012747
methyl 1-benzyl-4-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 68912699

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2R)-2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2R)-2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate (CID 130386930) is cis-methyl (1R,2R)-2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2R)-2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2R)-2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate is COC(=O)[C@@H]1C[C@H]1COc1ccc(-c2cnn(Cc3ccccc3)c2)cc1.
What is the InChIKey of cis-methyl (1R,2R)-2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate?
The InChIKey is HHKRGMPUEROBNX-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-26-22(25)21-11-18(21)15-27-20-9-7-17(8-10-20)19-12-23-24(14-19)13-16-5-3-2-4-6-16/h2-10,12,14,18,21H,11,13,15H2,1H3/t18-,21+/m0/s1.
What are the key properties of cis-methyl (1R,2R)-2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate?
cis-methyl (1R,2R)-2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2R)-2-[[4-(1-benzylpyrazol-4-yl)phenoxy]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 130386930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).