3-pyridin-4-ylpropyl 5-(2-methylpropyl)-1H-pyrazole-3-carboxylate

C16H21N3O2 — CID 87044338

IUPAC3-pyridin-4-ylpropyl 5-(2-methylpropyl)-1H-pyrazole-3-carboxylate
SMILESCC(C)Cc1cc(C(=O)OCCCc2ccncc2)n[nH]1
InChIInChI=1S/C16H21N3O2/c1-12(2)10-14-11-15(19-18-14)16(20)21-9-3-4-13-5-7-17-8-6-13/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,18,19)
InChIKeyQHSFOONJTKFRGY-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.79
Rot. Bonds7

About 3-pyridin-4-ylpropyl 5-(2-methylpropyl)-1H-pyrazole-3-carboxylate

3-pyridin-4-ylpropyl 5-(2-methylpropyl)-1H-pyrazole-3-carboxylate (PubChem CID 87044338) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-pyridin-4-ylpropyl 5-(2-methylpropyl)-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name3-pyridin-4-ylpropyl 5-(2-methylpropyl)-1H-pyrazole-3-carboxylate
PubChem CID87044338
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-pyridin-4-ylpropyl 5-(2-methylpropyl)-1H-pyrazole-3-carboxylate
SMILESCC(C)Cc1cc(C(=O)OCCCc2ccncc2)n[nH]1
InChIInChI=1S/C16H21N3O2/c1-12(2)10-14-11-15(19-18-14)16(20)21-9-3-4-13-5-7-17-8-6-13/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,18,19)
InChIKeyQHSFOONJTKFRGY-UHFFFAOYSA-N
XLogP2.79
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methylbutyl 5-[2-(4-methoxyphenyl)ethyl]-1H-pyrazole-3-carboxylate
CID 154824404
3-pyridin-4-ylpropyl 2-methylpentanoate
CID 78841674
3-pyridin-4-ylpropyl 4-ethoxybenzoate
CID 134050749
3-pyridin-4-ylpropyl 4-bromobenzoate
CID 52893750
3-pyridin-4-ylpropyl 4-(methylsulfanylmethyl)benzoate
CID 86917993
3-pyridin-4-ylpropyl 5-ethylfuran-2-carboxylate
CID 60554697
3-pyridin-4-ylpropyl pentanoate
CID 78842155
N'-(2-methylpropanoyl)-5-(2-methylpropyl)-1H-pyrazole-3-carbohydrazide
CID 78879143
5-(3-acetyloxypropyl)-1H-pyrazole-3-carboxylic acid
CID 58810604
4-pyridin-4-ylbutyl 2-methylprop-2-enoate
CID 139844492
3-pyridin-4-ylpropyl 4-(dimethylsulfamoyl)benzoate
CID 7551907
ethyl 5-(3-bromopropyl)-1H-pyrazole-3-carboxylate
CID 54326047

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-ylpropyl 5-(2-methylpropyl)-1H-pyrazole-3-carboxylate?
The IUPAC name of 3-pyridin-4-ylpropyl 5-(2-methylpropyl)-1H-pyrazole-3-carboxylate (CID 87044338) is 3-pyridin-4-ylpropyl 5-(2-methylpropyl)-1H-pyrazole-3-carboxylate.
What is the SMILES notation for 3-pyridin-4-ylpropyl 5-(2-methylpropyl)-1H-pyrazole-3-carboxylate?
The canonical SMILES for 3-pyridin-4-ylpropyl 5-(2-methylpropyl)-1H-pyrazole-3-carboxylate is CC(C)Cc1cc(C(=O)OCCCc2ccncc2)n[nH]1.
What is the InChIKey of 3-pyridin-4-ylpropyl 5-(2-methylpropyl)-1H-pyrazole-3-carboxylate?
The InChIKey is QHSFOONJTKFRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12(2)10-14-11-15(19-18-14)16(20)21-9-3-4-13-5-7-17-8-6-13/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,18,19).
What are the key properties of 3-pyridin-4-ylpropyl 5-(2-methylpropyl)-1H-pyrazole-3-carboxylate?
3-pyridin-4-ylpropyl 5-(2-methylpropyl)-1H-pyrazole-3-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-ylpropyl 5-(2-methylpropyl)-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 87044338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).