1-methyl-3-[2-(1H-pyrazol-5-ylmethylamino)ethyl]urea

C8H15N5O — CID 20557678

IUPAC1-methyl-3-[2-(1H-pyrazol-5-ylmethylamino)ethyl]urea
SMILESCNC(=O)NCCNCc1ccn[nH]1
InChIInChI=1S/C8H15N5O/c1-9-8(14)11-5-4-10-6-7-2-3-12-13-7/h2-3,10H,4-6H2,1H3,(H,12,13)(H2,9,11,14)
InChIKeyJFAQTUVRICNCRX-UHFFFAOYSA-N
MW197.24 g/mol
LogP-0.57
Rot. Bonds5

About 1-methyl-3-[2-(1H-pyrazol-5-ylmethylamino)ethyl]urea

1-methyl-3-[2-(1H-pyrazol-5-ylmethylamino)ethyl]urea (PubChem CID 20557678) has the molecular formula C8H15N5O and a molecular weight of 197.24 g/mol. Its IUPAC name is 1-methyl-3-[2-(1H-pyrazol-5-ylmethylamino)ethyl]urea.

Molecular Properties

Compound Name1-methyl-3-[2-(1H-pyrazol-5-ylmethylamino)ethyl]urea
PubChem CID20557678
Molecular FormulaC8H15N5O
Molecular Weight197.24 g/mol
Exact Mass197.13
IUPAC Name1-methyl-3-[2-(1H-pyrazol-5-ylmethylamino)ethyl]urea
SMILESCNC(=O)NCCNCc1ccn[nH]1
InChIInChI=1S/C8H15N5O/c1-9-8(14)11-5-4-10-6-7-2-3-12-13-7/h2-3,10H,4-6H2,1H3,(H,12,13)(H2,9,11,14)
InChIKeyJFAQTUVRICNCRX-UHFFFAOYSA-N
XLogP-0.57
TPSA81.84 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(1H-pyrazol-5-ylmethylamino)ethyl]urea?
The IUPAC name of 1-methyl-3-[2-(1H-pyrazol-5-ylmethylamino)ethyl]urea (CID 20557678) is 1-methyl-3-[2-(1H-pyrazol-5-ylmethylamino)ethyl]urea.
What is the SMILES notation for 1-methyl-3-[2-(1H-pyrazol-5-ylmethylamino)ethyl]urea?
The canonical SMILES for 1-methyl-3-[2-(1H-pyrazol-5-ylmethylamino)ethyl]urea is CNC(=O)NCCNCc1ccn[nH]1.
What is the InChIKey of 1-methyl-3-[2-(1H-pyrazol-5-ylmethylamino)ethyl]urea?
The InChIKey is JFAQTUVRICNCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5O/c1-9-8(14)11-5-4-10-6-7-2-3-12-13-7/h2-3,10H,4-6H2,1H3,(H,12,13)(H2,9,11,14).
What are the key properties of 1-methyl-3-[2-(1H-pyrazol-5-ylmethylamino)ethyl]urea?
1-methyl-3-[2-(1H-pyrazol-5-ylmethylamino)ethyl]urea has a molecular weight of 197.24 g/mol, XLogP of -0.57, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(1H-pyrazol-5-ylmethylamino)ethyl]urea is sourced from PubChem (CID 20557678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).