2-[[1-[(1-ethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid

C19H25N3O2 — CID 146135814

IUPAC2-[[1-[(1-ethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid
SMILESCCn1ccc(CN2CCC(Cc3ccccc3C(=O)O)CC2)n1
InChIInChI=1S/C19H25N3O2/c1-2-22-12-9-17(20-22)14-21-10-7-15(8-11-21)13-16-5-3-4-6-18(16)19(23)24/h3-6,9,12,15H,2,7-8,10-11,13-14H2,1H3,(H,23,24)
InChIKeyPMNCDSSIJDOELE-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.06
Rot. Bonds6

About 2-[[1-[(1-ethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid

2-[[1-[(1-ethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid (PubChem CID 146135814) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-[[1-[(1-ethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[1-[(1-ethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid
PubChem CID146135814
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name2-[[1-[(1-ethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid
SMILESCCn1ccc(CN2CCC(Cc3ccccc3C(=O)O)CC2)n1
InChIInChI=1S/C19H25N3O2/c1-2-22-12-9-17(20-22)14-21-10-7-15(8-11-21)13-16-5-3-4-6-18(16)19(23)24/h3-6,9,12,15H,2,7-8,10-11,13-14H2,1H3,(H,23,24)
InChIKeyPMNCDSSIJDOELE-UHFFFAOYSA-N
XLogP3.06
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1-ethylpyrazol-3-yl)methylamino]methyl]benzoic acid;hydrochloride
CID 126966178
2-[[1-[(2-methoxy-1,3-thiazol-5-yl)methyl]piperidin-4-yl]methyl]benzoic acid
CID 167791758
N-[1-[(1-ethylpyrazol-3-yl)methyl]piperidin-4-yl]methanesulfonamide
CID 91836825
[1-[(1-ethylpyrazol-3-yl)methyl]piperidin-4-yl]-thiophen-2-ylmethanol
CID 135106200
2-[1-[(1-methylpyrazol-3-yl)methyl]piperidin-4-yl]acetic acid
CID 82868707
2-[2-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]ethyl]benzoic acid
CID 136550388
2-[[3-(1-ethyl-3-methylpyrazol-4-yl)pyrazol-1-yl]methyl]benzoic acid
CID 19621343
2-(cyclopent-3-en-1-ylmethyl)benzoic acid
CID 67599835
1-[(1-ethylpyrazol-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 131907063
(3S,4R)-1-[(1-ethylpyrazol-3-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
CID 134697914
4-benzyl-1-[(4-ethylphenyl)methyl]piperidine;oxalic acid
CID 163328080
2-[[1-[(1R)-2,2-difluoro-1-methylcyclopropanecarbonyl]piperidin-4-yl]methyl]benzoic acid
CID 129469407

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(1-ethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid?
The IUPAC name of 2-[[1-[(1-ethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid (CID 146135814) is 2-[[1-[(1-ethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[1-[(1-ethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[1-[(1-ethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid is CCn1ccc(CN2CCC(Cc3ccccc3C(=O)O)CC2)n1.
What is the InChIKey of 2-[[1-[(1-ethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid?
The InChIKey is PMNCDSSIJDOELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-2-22-12-9-17(20-22)14-21-10-7-15(8-11-21)13-16-5-3-4-6-18(16)19(23)24/h3-6,9,12,15H,2,7-8,10-11,13-14H2,1H3,(H,23,24).
What are the key properties of 2-[[1-[(1-ethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid?
2-[[1-[(1-ethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid has a molecular weight of 327.43 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(1-ethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 146135814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).