1-(1-adamantyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]urea

C19H29N5O — CID 3396173

IUPAC1-(1-adamantyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]urea
SMILESCCn1nc(C)c(C=NNC(=O)NC23CC4CC(CC(C4)C2)C3)c1C
InChIInChI=1S/C19H29N5O/c1-4-24-13(3)17(12(2)23-24)11-20-22-18(25)21-19-8-14-5-15(9-19)7-16(6-14)10-19/h11,14-16H,4-10H2,1-3H3,(H2,21,22,25)
InChIKeyGBYRUGAVSRKEJW-UHFFFAOYSA-N
MW343.48 g/mol
LogP3.12
Rot. Bonds4

About 1-(1-adamantyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]urea

1-(1-adamantyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]urea (PubChem CID 3396173) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]urea
PubChem CID3396173
Molecular FormulaC19H29N5O
Molecular Weight343.48 g/mol
Exact Mass343.24
IUPAC Name1-(1-adamantyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]urea
SMILESCCn1nc(C)c(C=NNC(=O)NC23CC4CC(CC(C4)C2)C3)c1C
InChIInChI=1S/C19H29N5O/c1-4-24-13(3)17(12(2)23-24)11-20-22-18(25)21-19-8-14-5-15(9-19)7-16(6-14)10-19/h11,14-16H,4-10H2,1-3H3,(H2,21,22,25)
InChIKeyGBYRUGAVSRKEJW-UHFFFAOYSA-N
XLogP3.12
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]urea?
The IUPAC name of 1-(1-adamantyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]urea (CID 3396173) is 1-(1-adamantyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]urea is CCn1nc(C)c(C=NNC(=O)NC23CC4CC(CC(C4)C2)C3)c1C.
What is the InChIKey of 1-(1-adamantyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]urea?
The InChIKey is GBYRUGAVSRKEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O/c1-4-24-13(3)17(12(2)23-24)11-20-22-18(25)21-19-8-14-5-15(9-19)7-16(6-14)10-19/h11,14-16H,4-10H2,1-3H3,(H2,21,22,25).
What are the key properties of 1-(1-adamantyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]urea?
1-(1-adamantyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]urea has a molecular weight of 343.48 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]urea is sourced from PubChem (CID 3396173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).