methyl 1-propylpyrazole-3-carboxylate

C8H12N2O2 — CID 25247474

IUPACmethyl 1-propylpyrazole-3-carboxylate
SMILESCCCn1ccc(C(=O)OC)n1
InChIInChI=1S/C8H12N2O2/c1-3-5-10-6-4-7(9-10)8(11)12-2/h4,6H,3,5H2,1-2H3
InChIKeyAEOXTUZAVMBILO-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.08
Rot. Bonds3

About methyl 1-propylpyrazole-3-carboxylate

methyl 1-propylpyrazole-3-carboxylate (PubChem CID 25247474) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is methyl 1-propylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-propylpyrazole-3-carboxylate
PubChem CID25247474
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Namemethyl 1-propylpyrazole-3-carboxylate
SMILESCCCn1ccc(C(=O)OC)n1
InChIInChI=1S/C8H12N2O2/c1-3-5-10-6-4-7(9-10)8(11)12-2/h4,6H,3,5H2,1-2H3
InChIKeyAEOXTUZAVMBILO-UHFFFAOYSA-N
XLogP1.08
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-non-8-ynylpyrazole-3-carboxylate
CID 166117834
lithium;methyl 1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate;1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid;hydroxide
CID 159733683
methyl 1-[(3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carboxylate
CID 102533991
methyl 1-[2-[(2-ethyltriazol-4-yl)amino]-2-oxoethyl]pyrazole-3-carboxylate
CID 46988642
methyl 1-(1-ethoxy-1-oxobutan-2-yl)pyrazole-3-carboxylate
CID 25247464
1-(2-propoxyethyl)pyrazole-3-carboxylic acid
CID 106453892
methyl 1-[2-(cycloheptylamino)-2-oxoethyl]pyrazole-3-carboxylate
CID 5300144
methyl 1-[2-[N-ethyl-2-(triazol-2-yl)anilino]ethyl]pyrazole-3-carboxylate
CID 121440223
[4-(4-methoxyphenyl)piperazin-1-yl]-(1-propylpyrazol-3-yl)methanone
CID 35325173
N-(3-chloro-4-methylphenyl)-1-propylpyrazole-3-carboxamide
CID 35534416
methyl 1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxylate
CID 7017513
N-(3-methyl-2-pyridinyl)-1-propylpyrazole-3-carboxamide
CID 35325097

Frequently Asked Questions

What is the IUPAC name of methyl 1-propylpyrazole-3-carboxylate?
The IUPAC name of methyl 1-propylpyrazole-3-carboxylate (CID 25247474) is methyl 1-propylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-propylpyrazole-3-carboxylate?
The canonical SMILES for methyl 1-propylpyrazole-3-carboxylate is CCCn1ccc(C(=O)OC)n1.
What is the InChIKey of methyl 1-propylpyrazole-3-carboxylate?
The InChIKey is AEOXTUZAVMBILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-3-5-10-6-4-7(9-10)8(11)12-2/h4,6H,3,5H2,1-2H3.
What are the key properties of methyl 1-propylpyrazole-3-carboxylate?
methyl 1-propylpyrazole-3-carboxylate has a molecular weight of 168.20 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-propylpyrazole-3-carboxylate is sourced from PubChem (CID 25247474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).