methyl 1H-pyrazolo[4,3-d]pyrimidine-5-carboxylate

C7H6N4O2 — CID 154851752

IUPACmethyl 1H-pyrazolo[4,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1ncc2[nH]ncc2n1
InChIInChI=1S/C7H6N4O2/c1-13-7(12)6-8-2-5-4(10-6)3-9-11-5/h2-3H,1H3,(H,9,11)
InChIKeyFAGPFVPFNQKFBT-UHFFFAOYSA-N
MW178.15 g/mol
LogP0.14
Rot. Bonds1

About methyl 1H-pyrazolo[4,3-d]pyrimidine-5-carboxylate

methyl 1H-pyrazolo[4,3-d]pyrimidine-5-carboxylate (PubChem CID 154851752) has the molecular formula C7H6N4O2 and a molecular weight of 178.15 g/mol. Its IUPAC name is methyl 1H-pyrazolo[4,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1H-pyrazolo[4,3-d]pyrimidine-5-carboxylate
PubChem CID154851752
Molecular FormulaC7H6N4O2
Molecular Weight178.15 g/mol
Exact Mass178.05
IUPAC Namemethyl 1H-pyrazolo[4,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1ncc2[nH]ncc2n1
InChIInChI=1S/C7H6N4O2/c1-13-7(12)6-8-2-5-4(10-6)3-9-11-5/h2-3H,1H3,(H,9,11)
InChIKeyFAGPFVPFNQKFBT-UHFFFAOYSA-N
XLogP0.14
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;methyl 5-hydroxypyrimidine-2-carboxylate
CID 145316773
methyl 5-methoxy-1H-indazole-6-carboxylate
CID 76846397
methyl 6-methoxy-1H-indazole-5-carboxylate
CID 131750256
methyl 6-oxo-1H-pyridazine-4-carboxylate
CID 53249880
methyl 6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine-2-carboxylate;hydrochloride
CID 170916820
N-methyl-1H-pyrazolo[4,5-b]pyridin-5-amine
CID 144643083
methyl 4-tert-butylpyrimidine-2-carboxylate
CID 116901231
methyl 5-[4-(2-methoxycarbonylpyrimidin-5-yl)cyclohexyl]pyrimidine-2-carboxylate
CID 170080455
methyl 6-propan-2-yloxy-1H-indazole-5-carboxylate
CID 167136916
methyl 2-(5-amino-1H-pyrazol-4-yl)-4-tert-butyl-1,3-thiazole-5-carboxylate
CID 114358813
methyl 4-chloropyrimidine-2-carboxylate
CID 64989066
methyl 5-propylpyrimidine-2-carboxylate
CID 162961445

Frequently Asked Questions

What is the IUPAC name of methyl 1H-pyrazolo[4,3-d]pyrimidine-5-carboxylate?
The IUPAC name of methyl 1H-pyrazolo[4,3-d]pyrimidine-5-carboxylate (CID 154851752) is methyl 1H-pyrazolo[4,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 1H-pyrazolo[4,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 1H-pyrazolo[4,3-d]pyrimidine-5-carboxylate is COC(=O)c1ncc2[nH]ncc2n1.
What is the InChIKey of methyl 1H-pyrazolo[4,3-d]pyrimidine-5-carboxylate?
The InChIKey is FAGPFVPFNQKFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O2/c1-13-7(12)6-8-2-5-4(10-6)3-9-11-5/h2-3H,1H3,(H,9,11).
What are the key properties of methyl 1H-pyrazolo[4,3-d]pyrimidine-5-carboxylate?
methyl 1H-pyrazolo[4,3-d]pyrimidine-5-carboxylate has a molecular weight of 178.15 g/mol, XLogP of 0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1H-pyrazolo[4,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 154851752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).