methyl (2S)-1-[2-[4-[4-(1H-pyrazol-5-yl)phenyl]cyclohexyl]acetyl]pyrrolidine-2-carboxylate

C23H29N3O3 — CID 25127431

IUPACmethyl (2S)-1-[2-[4-[4-(1H-pyrazol-5-yl)phenyl]cyclohexyl]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)CC1CCC(c2ccc(-c3ccn[nH]3)cc2)CC1
InChIInChI=1S/C23H29N3O3/c1-29-23(28)21-3-2-14-26(21)22(27)15-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-13-24-25-20/h8-13,16-17,21H,2-7,14-15H2,1H3,(H,24,25)/t16?,17?,21-/m0/s1
InChIKeyLQIJGCLBUANGLU-BPZDKFOGSA-N
MW395.50 g/mol
LogP3.90
Rot. Bonds5

About methyl (2S)-1-[2-[4-[4-(1H-pyrazol-5-yl)phenyl]cyclohexyl]acetyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[2-[4-[4-(1H-pyrazol-5-yl)phenyl]cyclohexyl]acetyl]pyrrolidine-2-carboxylate (PubChem CID 25127431) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is methyl (2S)-1-[2-[4-[4-(1H-pyrazol-5-yl)phenyl]cyclohexyl]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-[4-[4-(1H-pyrazol-5-yl)phenyl]cyclohexyl]acetyl]pyrrolidine-2-carboxylate
PubChem CID25127431
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Namemethyl (2S)-1-[2-[4-[4-(1H-pyrazol-5-yl)phenyl]cyclohexyl]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)CC1CCC(c2ccc(-c3ccn[nH]3)cc2)CC1
InChIInChI=1S/C23H29N3O3/c1-29-23(28)21-3-2-14-26(21)22(27)15-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-13-24-25-20/h8-13,16-17,21H,2-7,14-15H2,1H3,(H,24,25)/t16?,17?,21-/m0/s1
InChIKeyLQIJGCLBUANGLU-BPZDKFOGSA-N
XLogP3.90
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-[4-[4-(1H-pyrazol-5-yl)phenyl]cyclohexyl]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-[4-[4-(1H-pyrazol-5-yl)phenyl]cyclohexyl]acetyl]pyrrolidine-2-carboxylate (CID 25127431) is methyl (2S)-1-[2-[4-[4-(1H-pyrazol-5-yl)phenyl]cyclohexyl]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-[4-[4-(1H-pyrazol-5-yl)phenyl]cyclohexyl]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-[4-[4-(1H-pyrazol-5-yl)phenyl]cyclohexyl]acetyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)CC1CCC(c2ccc(-c3ccn[nH]3)cc2)CC1.
What is the InChIKey of methyl (2S)-1-[2-[4-[4-(1H-pyrazol-5-yl)phenyl]cyclohexyl]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is LQIJGCLBUANGLU-BPZDKFOGSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-29-23(28)21-3-2-14-26(21)22(27)15-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-13-24-25-20/h8-13,16-17,21H,2-7,14-15H2,1H3,(H,24,25)/t16?,17?,21-/m0/s1.
What are the key properties of methyl (2S)-1-[2-[4-[4-(1H-pyrazol-5-yl)phenyl]cyclohexyl]acetyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-[4-[4-(1H-pyrazol-5-yl)phenyl]cyclohexyl]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-[4-[4-(1H-pyrazol-5-yl)phenyl]cyclohexyl]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 25127431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).