trans-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] (1R,2R)-2-phenylcyclopropane-1-carboxylate

C26H22N2O2 — CID 7112829

IUPACtrans-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] (1R,2R)-2-phenylcyclopropane-1-carboxylate
SMILESCc1ccc(-n2nc(-c3ccccc3)cc2OC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C26H22N2O2/c1-18-12-14-21(15-13-18)28-25(17-24(27-28)20-10-6-3-7-11-20)30-26(29)23-16-22(23)19-8-4-2-5-9-19/h2-15,17,22-23H,16H2,1H3/t22-,23+/m0/s1
InChIKeyFOUBHTZSAZABCL-XZOQPEGZSA-N
MW394.47 g/mol
LogP5.56
Rot. Bonds5

About trans-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] (1R,2R)-2-phenylcyclopropane-1-carboxylate

trans-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] (1R,2R)-2-phenylcyclopropane-1-carboxylate (PubChem CID 7112829) has the molecular formula C26H22N2O2 and a molecular weight of 394.47 g/mol. Its IUPAC name is trans-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] (1R,2R)-2-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] (1R,2R)-2-phenylcyclopropane-1-carboxylate
PubChem CID7112829
Molecular FormulaC26H22N2O2
Molecular Weight394.47 g/mol
Exact Mass394.17
IUPAC Nametrans-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] (1R,2R)-2-phenylcyclopropane-1-carboxylate
SMILESCc1ccc(-n2nc(-c3ccccc3)cc2OC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C26H22N2O2/c1-18-12-14-21(15-13-18)28-25(17-24(27-28)20-10-6-3-7-11-20)30-26(29)23-16-22(23)19-8-4-2-5-9-19/h2-15,17,22-23H,16H2,1H3/t22-,23+/m0/s1
InChIKeyFOUBHTZSAZABCL-XZOQPEGZSA-N
XLogP5.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1,3-diphenylpyrazol-5-yl) 4-methylbenzoate
CID 42726766
[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-chloro-2,2-dimethylpropanoate
CID 42728052
[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] 3-fluorobenzoate
CID 1061718
[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 4-methoxybenzoate
CID 1061728
[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 3-methoxybenzoate
CID 1061733
trans-(1S,2S)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide
CID 1052107
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide
CID 4590423
[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]-piperidin-1-ylmethanone
CID 811995
trans-(1R,2R)-N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-pentyl-2-phenylcyclopropane-1-carboxamide
CID 92993597
trans-(1R,2R)-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide
CID 1052040
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 5015586

Frequently Asked Questions

What is the IUPAC name of trans-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] (1R,2R)-2-phenylcyclopropane-1-carboxylate?
The IUPAC name of trans-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] (1R,2R)-2-phenylcyclopropane-1-carboxylate (CID 7112829) is trans-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] (1R,2R)-2-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] (1R,2R)-2-phenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] (1R,2R)-2-phenylcyclopropane-1-carboxylate is Cc1ccc(-n2nc(-c3ccccc3)cc2OC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1.
What is the InChIKey of trans-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] (1R,2R)-2-phenylcyclopropane-1-carboxylate?
The InChIKey is FOUBHTZSAZABCL-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H22N2O2/c1-18-12-14-21(15-13-18)28-25(17-24(27-28)20-10-6-3-7-11-20)30-26(29)23-16-22(23)19-8-4-2-5-9-19/h2-15,17,22-23H,16H2,1H3/t22-,23+/m0/s1.
What are the key properties of trans-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] (1R,2R)-2-phenylcyclopropane-1-carboxylate?
trans-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] (1R,2R)-2-phenylcyclopropane-1-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl] (1R,2R)-2-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 7112829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).