3-amino-N-(1,4-dioxan-2-ylmethyl)-1H-pyrazole-5-carboxamide

C9H14N4O3 — CID 64523446

IUPAC3-amino-N-(1,4-dioxan-2-ylmethyl)-1H-pyrazole-5-carboxamide
SMILESNc1cc(C(=O)NCC2COCCO2)[nH]n1
InChIInChI=1S/C9H14N4O3/c10-8-3-7(12-13-8)9(14)11-4-6-5-15-1-2-16-6/h3,6H,1-2,4-5H2,(H,11,14)(H3,10,12,13)
InChIKeyJJTYLGCTPHRTEZ-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.86
Rot. Bonds3

About 3-amino-N-(1,4-dioxan-2-ylmethyl)-1H-pyrazole-5-carboxamide

3-amino-N-(1,4-dioxan-2-ylmethyl)-1H-pyrazole-5-carboxamide (PubChem CID 64523446) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 3-amino-N-(1,4-dioxan-2-ylmethyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-(1,4-dioxan-2-ylmethyl)-1H-pyrazole-5-carboxamide
PubChem CID64523446
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name3-amino-N-(1,4-dioxan-2-ylmethyl)-1H-pyrazole-5-carboxamide
SMILESNc1cc(C(=O)NCC2COCCO2)[nH]n1
InChIInChI=1S/C9H14N4O3/c10-8-3-7(12-13-8)9(14)11-4-6-5-15-1-2-16-6/h3,6H,1-2,4-5H2,(H,11,14)(H3,10,12,13)
InChIKeyJJTYLGCTPHRTEZ-UHFFFAOYSA-N
XLogP-0.86
TPSA102.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,4-dioxan-2-ylmethyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-amino-N-(1,4-dioxan-2-ylmethyl)-1H-pyrazole-5-carboxamide (CID 64523446) is 3-amino-N-(1,4-dioxan-2-ylmethyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-(1,4-dioxan-2-ylmethyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-amino-N-(1,4-dioxan-2-ylmethyl)-1H-pyrazole-5-carboxamide is Nc1cc(C(=O)NCC2COCCO2)[nH]n1.
What is the InChIKey of 3-amino-N-(1,4-dioxan-2-ylmethyl)-1H-pyrazole-5-carboxamide?
The InChIKey is JJTYLGCTPHRTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c10-8-3-7(12-13-8)9(14)11-4-6-5-15-1-2-16-6/h3,6H,1-2,4-5H2,(H,11,14)(H3,10,12,13).
What are the key properties of 3-amino-N-(1,4-dioxan-2-ylmethyl)-1H-pyrazole-5-carboxamide?
3-amino-N-(1,4-dioxan-2-ylmethyl)-1H-pyrazole-5-carboxamide has a molecular weight of 226.24 g/mol, XLogP of -0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,4-dioxan-2-ylmethyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 64523446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).