1-cyanopropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate

C10H14N4O2 — CID 66123847

IUPAC1-cyanopropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
SMILESCCC(C#N)OC(=O)c1c(N)c(C)nn1C
InChIInChI=1S/C10H14N4O2/c1-4-7(5-11)16-10(15)9-8(12)6(2)13-14(9)3/h7H,4,12H2,1-3H3
InChIKeyMMBZEECGQWGQHX-UHFFFAOYSA-N
MW222.25 g/mol
LogP0.77
Rot. Bonds3

About 1-cyanopropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate

1-cyanopropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 66123847) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 1-cyanopropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Name1-cyanopropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
PubChem CID66123847
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name1-cyanopropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
SMILESCCC(C#N)OC(=O)c1c(N)c(C)nn1C
InChIInChI=1S/C10H14N4O2/c1-4-7(5-11)16-10(15)9-8(12)6(2)13-14(9)3/h7H,4,12H2,1-3H3
InChIKeyMMBZEECGQWGQHX-UHFFFAOYSA-N
XLogP0.77
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyanopropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate?
The IUPAC name of 1-cyanopropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate (CID 66123847) is 1-cyanopropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for 1-cyanopropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate?
The canonical SMILES for 1-cyanopropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate is CCC(C#N)OC(=O)c1c(N)c(C)nn1C.
What is the InChIKey of 1-cyanopropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate?
The InChIKey is MMBZEECGQWGQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c1-4-7(5-11)16-10(15)9-8(12)6(2)13-14(9)3/h7H,4,12H2,1-3H3.
What are the key properties of 1-cyanopropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate?
1-cyanopropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 222.25 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanopropyl 4-amino-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 66123847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).