2,2-diaminoethyl 1H-pyrazole-4-carboxylate

C6H10N4O2 — CID 153327676

IUPAC2,2-diaminoethyl 1H-pyrazole-4-carboxylate
SMILESNC(N)COC(=O)c1cn[nH]c1
InChIInChI=1S/C6H10N4O2/c7-5(8)3-12-6(11)4-1-9-10-2-4/h1-2,5H,3,7-8H2,(H,9,10)
InChIKeyXHYULGBLKCGQKG-UHFFFAOYSA-N
MW170.17 g/mol
LogP-1.19
Rot. Bonds3

About 2,2-diaminoethyl 1H-pyrazole-4-carboxylate

2,2-diaminoethyl 1H-pyrazole-4-carboxylate (PubChem CID 153327676) has the molecular formula C6H10N4O2 and a molecular weight of 170.17 g/mol. Its IUPAC name is 2,2-diaminoethyl 1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Name2,2-diaminoethyl 1H-pyrazole-4-carboxylate
PubChem CID153327676
Molecular FormulaC6H10N4O2
Molecular Weight170.17 g/mol
Exact Mass170.08
IUPAC Name2,2-diaminoethyl 1H-pyrazole-4-carboxylate
SMILESNC(N)COC(=O)c1cn[nH]c1
InChIInChI=1S/C6H10N4O2/c7-5(8)3-12-6(11)4-1-9-10-2-4/h1-2,5H,3,7-8H2,(H,9,10)
InChIKeyXHYULGBLKCGQKG-UHFFFAOYSA-N
XLogP-1.19
TPSA107.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-1.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 1H-pyrazole-4-carboxylate
CID 171406382
ethyl 1H-pyrazole-4-carboxylate;molecular hydrogen
CID 164534260
1H-pyrazole-4-carboxamide;hydrochloride
CID 68722047
1H-pyrazole-4-carboxamide;trihydrochloride
CID 155658869
1H-pyrazole-4-carboxylate
CID 7004927
N-(3-aminobutyl)-1H-pyrazole-4-carboxamide
CID 63253393
1-(1H-pyrazol-4-yl)propan-1-one
CID 59363533
tert-butyl 1H-pyrazole-4-carboxylate;methane
CID 166118225
2-methyl-3-oxo-3-(1H-pyrazol-4-yl)propanamide
CID 91099037
N-propan-2-yl-1H-pyrazole-4-carboxamide
CID 20785130
N-(2-amino-3-ethylpentyl)-1H-pyrazole-4-carboxamide
CID 106285778
N,N-bis(2-amino-2-oxoethyl)-1H-pyrazole-4-carboxamide
CID 62923169

Frequently Asked Questions

What is the IUPAC name of 2,2-diaminoethyl 1H-pyrazole-4-carboxylate?
The IUPAC name of 2,2-diaminoethyl 1H-pyrazole-4-carboxylate (CID 153327676) is 2,2-diaminoethyl 1H-pyrazole-4-carboxylate.
What is the SMILES notation for 2,2-diaminoethyl 1H-pyrazole-4-carboxylate?
The canonical SMILES for 2,2-diaminoethyl 1H-pyrazole-4-carboxylate is NC(N)COC(=O)c1cn[nH]c1.
What is the InChIKey of 2,2-diaminoethyl 1H-pyrazole-4-carboxylate?
The InChIKey is XHYULGBLKCGQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O2/c7-5(8)3-12-6(11)4-1-9-10-2-4/h1-2,5H,3,7-8H2,(H,9,10).
What are the key properties of 2,2-diaminoethyl 1H-pyrazole-4-carboxylate?
2,2-diaminoethyl 1H-pyrazole-4-carboxylate has a molecular weight of 170.17 g/mol, XLogP of -1.19, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diaminoethyl 1H-pyrazole-4-carboxylate is sourced from PubChem (CID 153327676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).