ethyl 4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate

C10H17N3O2 — CID 115904616

IUPACethyl 4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1CNC(C)C
InChIInChI=1S/C10H17N3O2/c1-4-15-10(14)9-8(6-12-13-9)5-11-7(2)3/h6-7,11H,4-5H2,1-3H3,(H,12,13)
InChIKeyBZCWVYKBIVAAGR-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.08
Rot. Bonds5

About ethyl 4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate

ethyl 4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate (PubChem CID 115904616) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl 4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate
PubChem CID115904616
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Nameethyl 4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]ncc1CNC(C)C
InChIInChI=1S/C10H17N3O2/c1-4-15-10(14)9-8(6-12-13-9)5-11-7(2)3/h6-7,11H,4-5H2,1-3H3,(H,12,13)
InChIKeyBZCWVYKBIVAAGR-UHFFFAOYSA-N
XLogP1.08
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate (CID 115904616) is ethyl 4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]ncc1CNC(C)C.
What is the InChIKey of ethyl 4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate?
The InChIKey is BZCWVYKBIVAAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-4-15-10(14)9-8(6-12-13-9)5-11-7(2)3/h6-7,11H,4-5H2,1-3H3,(H,12,13).
What are the key properties of ethyl 4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate?
ethyl 4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(propan-2-ylamino)methyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 115904616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).