1-methyl-3-[6-(2-methylpropoxy)-3-pyridinyl]-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea

C18H23N5O2 — CID 71916542

IUPAC1-methyl-3-[6-(2-methylpropoxy)-3-pyridinyl]-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea
SMILESC#CCn1cc(CN(C)C(=O)Nc2ccc(OCC(C)C)nc2)cn1
InChIInChI=1S/C18H23N5O2/c1-5-8-23-12-15(9-20-23)11-22(4)18(24)21-16-6-7-17(19-10-16)25-13-14(2)3/h1,6-7,9-10,12,14H,8,11,13H2,2-4H3,(H,21,24)
InChIKeyJIYYUZZJOKNIPS-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.61
Rot. Bonds7

About 1-methyl-3-[6-(2-methylpropoxy)-3-pyridinyl]-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea

1-methyl-3-[6-(2-methylpropoxy)-3-pyridinyl]-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea (PubChem CID 71916542) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 1-methyl-3-[6-(2-methylpropoxy)-3-pyridinyl]-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-methyl-3-[6-(2-methylpropoxy)-3-pyridinyl]-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea
PubChem CID71916542
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name1-methyl-3-[6-(2-methylpropoxy)-3-pyridinyl]-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea
SMILESC#CCn1cc(CN(C)C(=O)Nc2ccc(OCC(C)C)nc2)cn1
InChIInChI=1S/C18H23N5O2/c1-5-8-23-12-15(9-20-23)11-22(4)18(24)21-16-6-7-17(19-10-16)25-13-14(2)3/h1,6-7,9-10,12,14H,8,11,13H2,2-4H3,(H,21,24)
InChIKeyJIYYUZZJOKNIPS-UHFFFAOYSA-N
XLogP2.61
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[6-(2-methylpropoxy)-3-pyridinyl]-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-methyl-3-[6-(2-methylpropoxy)-3-pyridinyl]-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea (CID 71916542) is 1-methyl-3-[6-(2-methylpropoxy)-3-pyridinyl]-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-methyl-3-[6-(2-methylpropoxy)-3-pyridinyl]-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-methyl-3-[6-(2-methylpropoxy)-3-pyridinyl]-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea is C#CCn1cc(CN(C)C(=O)Nc2ccc(OCC(C)C)nc2)cn1.
What is the InChIKey of 1-methyl-3-[6-(2-methylpropoxy)-3-pyridinyl]-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea?
The InChIKey is JIYYUZZJOKNIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-5-8-23-12-15(9-20-23)11-22(4)18(24)21-16-6-7-17(19-10-16)25-13-14(2)3/h1,6-7,9-10,12,14H,8,11,13H2,2-4H3,(H,21,24).
What are the key properties of 1-methyl-3-[6-(2-methylpropoxy)-3-pyridinyl]-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea?
1-methyl-3-[6-(2-methylpropoxy)-3-pyridinyl]-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea has a molecular weight of 341.42 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[6-(2-methylpropoxy)-3-pyridinyl]-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 71916542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).