3-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-bis(oxolan-2-ylmethyl)urea

C17H28N4O3 — CID 71892886

IUPAC3-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-bis(oxolan-2-ylmethyl)urea
SMILESCn1cc(CCNC(=O)N(CC2CCCO2)CC2CCCO2)cn1
InChIInChI=1S/C17H28N4O3/c1-20-11-14(10-19-20)6-7-18-17(22)21(12-15-4-2-8-23-15)13-16-5-3-9-24-16/h10-11,15-16H,2-9,12-13H2,1H3,(H,18,22)
InChIKeyMCIOUNPRRNVKPF-UHFFFAOYSA-N
MW336.44 g/mol
LogP1.33
Rot. Bonds7

About 3-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-bis(oxolan-2-ylmethyl)urea

3-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-bis(oxolan-2-ylmethyl)urea (PubChem CID 71892886) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-bis(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name3-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-bis(oxolan-2-ylmethyl)urea
PubChem CID71892886
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name3-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-bis(oxolan-2-ylmethyl)urea
SMILESCn1cc(CCNC(=O)N(CC2CCCO2)CC2CCCO2)cn1
InChIInChI=1S/C17H28N4O3/c1-20-11-14(10-19-20)6-7-18-17(22)21(12-15-4-2-8-23-15)13-16-5-3-9-24-16/h10-11,15-16H,2-9,12-13H2,1H3,(H,18,22)
InChIKeyMCIOUNPRRNVKPF-UHFFFAOYSA-N
XLogP1.33
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-bis(oxolan-2-ylmethyl)urea?
The IUPAC name of 3-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-bis(oxolan-2-ylmethyl)urea (CID 71892886) is 3-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-bis(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 3-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-bis(oxolan-2-ylmethyl)urea?
The canonical SMILES for 3-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-bis(oxolan-2-ylmethyl)urea is Cn1cc(CCNC(=O)N(CC2CCCO2)CC2CCCO2)cn1.
What is the InChIKey of 3-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-bis(oxolan-2-ylmethyl)urea?
The InChIKey is MCIOUNPRRNVKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-20-11-14(10-19-20)6-7-18-17(22)21(12-15-4-2-8-23-15)13-16-5-3-9-24-16/h10-11,15-16H,2-9,12-13H2,1H3,(H,18,22).
What are the key properties of 3-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-bis(oxolan-2-ylmethyl)urea?
3-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-bis(oxolan-2-ylmethyl)urea has a molecular weight of 336.44 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-bis(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 71892886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).