methyl 4-(3-amino-4-chloropyrazol-1-yl)pyrimidine-2-carboxylate

C9H8ClN5O2 — CID 66286137

IUPACmethyl 4-(3-amino-4-chloropyrazol-1-yl)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(-n2cc(Cl)c(N)n2)n1
InChIInChI=1S/C9H8ClN5O2/c1-17-9(16)8-12-3-2-6(13-8)15-4-5(10)7(11)14-15/h2-4H,1H3,(H2,11,14)
InChIKeyWZRPHZJZCITIAB-UHFFFAOYSA-N
MW253.65 g/mol
LogP0.68
Rot. Bonds2

About methyl 4-(3-amino-4-chloropyrazol-1-yl)pyrimidine-2-carboxylate

methyl 4-(3-amino-4-chloropyrazol-1-yl)pyrimidine-2-carboxylate (PubChem CID 66286137) has the molecular formula C9H8ClN5O2 and a molecular weight of 253.65 g/mol. Its IUPAC name is methyl 4-(3-amino-4-chloropyrazol-1-yl)pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-amino-4-chloropyrazol-1-yl)pyrimidine-2-carboxylate
PubChem CID66286137
Molecular FormulaC9H8ClN5O2
Molecular Weight253.65 g/mol
Exact Mass253.04
IUPAC Namemethyl 4-(3-amino-4-chloropyrazol-1-yl)pyrimidine-2-carboxylate
SMILESCOC(=O)c1nccc(-n2cc(Cl)c(N)n2)n1
InChIInChI=1S/C9H8ClN5O2/c1-17-9(16)8-12-3-2-6(13-8)15-4-5(10)7(11)14-15/h2-4H,1H3,(H2,11,14)
InChIKeyWZRPHZJZCITIAB-UHFFFAOYSA-N
XLogP0.68
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.65
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-chloropyrimidine-2-carboxylate
CID 64989066
methyl 4-morpholin-4-ylpyrimidine-2-carboxylate
CID 150936080
methyl 4-(6-aminoindazol-1-yl)pyrimidine-2-carboxylate
CID 66285327
methyl 4-(4-amino-3-methoxycarbonylpyrazol-1-yl)-6-methylpyrimidine-2-carboxylate
CID 107346354
1-(2-methoxycarbonylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 66290681
methyl 4-(2-cyanopyrrol-1-yl)pyrimidine-2-carboxylate
CID 114653271
methyl 4-(2-methoxycarbonylpyrrolidin-1-yl)pyrimidine-2-carboxylate
CID 66284729
methyl 4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]pyrimidine-2-carboxylate
CID 66286332
3-[4-(2-methoxycarbonylpyrimidin-4-yl)piperazin-1-yl]propanoic acid
CID 66288610
methyl 4-propan-2-ylpyrimidine-2-carboxylate
CID 59618477
methyl 4-tert-butylpyrimidine-2-carboxylate
CID 116901231
methyl 4-[2-(2-aminoethyl)piperidin-1-yl]pyrimidine-2-carboxylate
CID 66287123

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-amino-4-chloropyrazol-1-yl)pyrimidine-2-carboxylate?
The IUPAC name of methyl 4-(3-amino-4-chloropyrazol-1-yl)pyrimidine-2-carboxylate (CID 66286137) is methyl 4-(3-amino-4-chloropyrazol-1-yl)pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-(3-amino-4-chloropyrazol-1-yl)pyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-(3-amino-4-chloropyrazol-1-yl)pyrimidine-2-carboxylate is COC(=O)c1nccc(-n2cc(Cl)c(N)n2)n1.
What is the InChIKey of methyl 4-(3-amino-4-chloropyrazol-1-yl)pyrimidine-2-carboxylate?
The InChIKey is WZRPHZJZCITIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN5O2/c1-17-9(16)8-12-3-2-6(13-8)15-4-5(10)7(11)14-15/h2-4H,1H3,(H2,11,14).
What are the key properties of methyl 4-(3-amino-4-chloropyrazol-1-yl)pyrimidine-2-carboxylate?
methyl 4-(3-amino-4-chloropyrazol-1-yl)pyrimidine-2-carboxylate has a molecular weight of 253.65 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-amino-4-chloropyrazol-1-yl)pyrimidine-2-carboxylate is sourced from PubChem (CID 66286137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).