propyl 3-methyl-1-pyrimidin-5-ylpyrazole-4-carboxylate

C12H14N4O2 — CID 155112594

IUPACpropyl 3-methyl-1-pyrimidin-5-ylpyrazole-4-carboxylate
SMILESCCCOC(=O)c1cn(-c2cncnc2)nc1C
InChIInChI=1S/C12H14N4O2/c1-3-4-18-12(17)11-7-16(15-9(11)2)10-5-13-8-14-6-10/h5-8H,3-4H2,1-2H3
InChIKeyJIHJTTVNZDQILG-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.54
Rot. Bonds4

About propyl 3-methyl-1-pyrimidin-5-ylpyrazole-4-carboxylate

propyl 3-methyl-1-pyrimidin-5-ylpyrazole-4-carboxylate (PubChem CID 155112594) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is propyl 3-methyl-1-pyrimidin-5-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Namepropyl 3-methyl-1-pyrimidin-5-ylpyrazole-4-carboxylate
PubChem CID155112594
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Namepropyl 3-methyl-1-pyrimidin-5-ylpyrazole-4-carboxylate
SMILESCCCOC(=O)c1cn(-c2cncnc2)nc1C
InChIInChI=1S/C12H14N4O2/c1-3-4-18-12(17)11-7-16(15-9(11)2)10-5-13-8-14-6-10/h5-8H,3-4H2,1-2H3
InChIKeyJIHJTTVNZDQILG-UHFFFAOYSA-N
XLogP1.54
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze propyl 3-methyl-1-pyrimidin-5-ylpyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-1-pyrimidin-5-ylpyrazole-4-carboxylic acid
CID 122456720
propyl 3,6-dimethylpyridazine-4-carboxylate
CID 104671102
ethyl 3-methyl-1-(5-methyl-2-trimethylstannyl-4-pyridinyl)pyrazole-4-carboxylate
CID 156852721
ethyl 1-(5-bromothiophen-2-yl)-3-methylpyrazole-4-carboxylate
CID 170108334
ethyl 1-[3-bromo-4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylate
CID 163209376
tetrapropyl naphthalene-1,4,5,8-tetracarboxylate
CID 21270260
propyl 4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoate
CID 83091822
ethyl 1-[4-(difluoromethoxy)-3,5-diphenylphenyl]-3-methylpyrazole-4-carboxylate
CID 155311255
ethyl 3-bromo-1-phenylpyrazole-4-carboxylate
CID 121014552
propyl 2-methylbenzoate
CID 23432654
ethyl 3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 23088347
ethyl 1-[3-(methoxymethyl)-2-pyridinyl]-3-methylpyrazole-4-carboxylate
CID 67167942

Frequently Asked Questions

What is the IUPAC name of propyl 3-methyl-1-pyrimidin-5-ylpyrazole-4-carboxylate?
The IUPAC name of propyl 3-methyl-1-pyrimidin-5-ylpyrazole-4-carboxylate (CID 155112594) is propyl 3-methyl-1-pyrimidin-5-ylpyrazole-4-carboxylate.
What is the SMILES notation for propyl 3-methyl-1-pyrimidin-5-ylpyrazole-4-carboxylate?
The canonical SMILES for propyl 3-methyl-1-pyrimidin-5-ylpyrazole-4-carboxylate is CCCOC(=O)c1cn(-c2cncnc2)nc1C.
What is the InChIKey of propyl 3-methyl-1-pyrimidin-5-ylpyrazole-4-carboxylate?
The InChIKey is JIHJTTVNZDQILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-3-4-18-12(17)11-7-16(15-9(11)2)10-5-13-8-14-6-10/h5-8H,3-4H2,1-2H3.
What are the key properties of propyl 3-methyl-1-pyrimidin-5-ylpyrazole-4-carboxylate?
propyl 3-methyl-1-pyrimidin-5-ylpyrazole-4-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-methyl-1-pyrimidin-5-ylpyrazole-4-carboxylate is sourced from PubChem (CID 155112594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).