methyl 4-[(2S)-4-(1-cyclopropylpyrazol-4-yl)piperidin-2-yl]benzoate

C19H23N3O2 — CID 170632848

IUPACmethyl 4-[(2S)-4-(1-cyclopropylpyrazol-4-yl)piperidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2CC(c3cnn(C4CC4)c3)CCN2)cc1
InChIInChI=1S/C19H23N3O2/c1-24-19(23)14-4-2-13(3-5-14)18-10-15(8-9-20-18)16-11-21-22(12-16)17-6-7-17/h2-5,11-12,15,17-18,20H,6-10H2,1H3/t15?,18-/m0/s1
InChIKeyUDKXLRNHUACOKP-PKHIMPSTSA-N
MW325.41 g/mol
LogP3.21
Rot. Bonds4

About methyl 4-[(2S)-4-(1-cyclopropylpyrazol-4-yl)piperidin-2-yl]benzoate

methyl 4-[(2S)-4-(1-cyclopropylpyrazol-4-yl)piperidin-2-yl]benzoate (PubChem CID 170632848) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl 4-[(2S)-4-(1-cyclopropylpyrazol-4-yl)piperidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-4-(1-cyclopropylpyrazol-4-yl)piperidin-2-yl]benzoate
PubChem CID170632848
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Namemethyl 4-[(2S)-4-(1-cyclopropylpyrazol-4-yl)piperidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2CC(c3cnn(C4CC4)c3)CCN2)cc1
InChIInChI=1S/C19H23N3O2/c1-24-19(23)14-4-2-13(3-5-14)18-10-15(8-9-20-18)16-11-21-22(12-16)17-6-7-17/h2-5,11-12,15,17-18,20H,6-10H2,1H3/t15?,18-/m0/s1
InChIKeyUDKXLRNHUACOKP-PKHIMPSTSA-N
XLogP3.21
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(2R,4S)-4-hydroxypiperidin-2-yl]benzoate
CID 155905251
methyl 4-[(2S,4R)-4-hydroxypiperidin-2-yl]benzoate
CID 155904004
methyl 4-[(2S)-4-[5-(difluoromethyl)pyrazin-2-yl]piperidin-2-yl]benzoate
CID 170632746
methyl 4-[(2R,4R)-4-(difluoromethoxy)piperidin-2-yl]benzoate
CID 170982626
methyl 4-(4-cyclobutylpiperidin-2-yl)benzoate
CID 170366555
methyl 4-[(2R,4R)-4-ethylpiperidin-2-yl]benzoate
CID 125468766
4-[(2S)-4-[1-(2-fluoroethyl)pyrazol-4-yl]piperidin-2-yl]benzoic acid
CID 175978547
methyl 2-[4-(4-cyanopyrazol-1-yl)piperidin-2-yl]benzoate
CID 170783331
methyl 4-(2-hydroxy-7-azaspiro[3.5]nonan-6-yl)benzoate
CID 170273726
methyl 4-[(2S)-4-(cyclopropylcarbamoyl)piperazin-2-yl]benzoate
CID 176894565
methyl 4-[(2R)-5-oxopyrrolidin-2-yl]benzoate
CID 164666440
methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)benzoate
CID 24904224

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-4-(1-cyclopropylpyrazol-4-yl)piperidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(2S)-4-(1-cyclopropylpyrazol-4-yl)piperidin-2-yl]benzoate (CID 170632848) is methyl 4-[(2S)-4-(1-cyclopropylpyrazol-4-yl)piperidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S)-4-(1-cyclopropylpyrazol-4-yl)piperidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2S)-4-(1-cyclopropylpyrazol-4-yl)piperidin-2-yl]benzoate is COC(=O)c1ccc([C@@H]2CC(c3cnn(C4CC4)c3)CCN2)cc1.
What is the InChIKey of methyl 4-[(2S)-4-(1-cyclopropylpyrazol-4-yl)piperidin-2-yl]benzoate?
The InChIKey is UDKXLRNHUACOKP-PKHIMPSTSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-24-19(23)14-4-2-13(3-5-14)18-10-15(8-9-20-18)16-11-21-22(12-16)17-6-7-17/h2-5,11-12,15,17-18,20H,6-10H2,1H3/t15?,18-/m0/s1.
What are the key properties of methyl 4-[(2S)-4-(1-cyclopropylpyrazol-4-yl)piperidin-2-yl]benzoate?
methyl 4-[(2S)-4-(1-cyclopropylpyrazol-4-yl)piperidin-2-yl]benzoate has a molecular weight of 325.41 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-4-(1-cyclopropylpyrazol-4-yl)piperidin-2-yl]benzoate is sourced from PubChem (CID 170632848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).