1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea

C17H22N4O2 — CID 97434177

IUPAC1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCCN(C[C@H]1CCCO1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C17H22N4O2/c1-2-21(12-16-4-3-9-23-16)17(22)20-15-7-5-13(6-8-15)14-10-18-19-11-14/h5-8,10-11,16H,2-4,9,12H2,1H3,(H,18,19)(H,20,22)/t16-/m1/s1
InChIKeyISTINZPRHCRYAT-MRXNPFEDSA-N
MW314.39 g/mol
LogP3.11
Rot. Bonds5

About 1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea

1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea (PubChem CID 97434177) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
PubChem CID97434177
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCCN(C[C@H]1CCCO1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1
InChIInChI=1S/C17H22N4O2/c1-2-21(12-16-4-3-9-23-16)17(22)20-15-7-5-13(6-8-15)14-10-18-19-11-14/h5-8,10-11,16H,2-4,9,12H2,1H3,(H,18,19)(H,20,22)/t16-/m1/s1
InChIKeyISTINZPRHCRYAT-MRXNPFEDSA-N
XLogP3.11
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The IUPAC name of 1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea (CID 97434177) is 1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The canonical SMILES for 1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea is CCN(C[C@H]1CCCO1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1.
What is the InChIKey of 1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The InChIKey is ISTINZPRHCRYAT-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-2-21(12-16-4-3-9-23-16)17(22)20-15-7-5-13(6-8-15)14-10-18-19-11-14/h5-8,10-11,16H,2-4,9,12H2,1H3,(H,18,19)(H,20,22)/t16-/m1/s1.
What are the key properties of 1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea has a molecular weight of 314.39 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 97434177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).