1-[(4-cyano-1-methylpyrazol-5-yl)amino]-3-[3-(2,4-dimethylphenoxy)propyl]urea

C17H22N6O2 — CID 18716911

IUPAC1-[(4-cyano-1-methylpyrazol-5-yl)amino]-3-[3-(2,4-dimethylphenoxy)propyl]urea
SMILESCc1ccc(OCCCNC(=O)NNc2c(C#N)cnn2C)c(C)c1
InChIInChI=1S/C17H22N6O2/c1-12-5-6-15(13(2)9-12)25-8-4-7-19-17(24)22-21-16-14(10-18)11-20-23(16)3/h5-6,9,11,21H,4,7-8H2,1-3H3,(H2,19,22,24)
InChIKeyXQTYXAOVSSJYDG-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.00
Rot. Bonds7

About 1-[(4-cyano-1-methylpyrazol-5-yl)amino]-3-[3-(2,4-dimethylphenoxy)propyl]urea

1-[(4-cyano-1-methylpyrazol-5-yl)amino]-3-[3-(2,4-dimethylphenoxy)propyl]urea (PubChem CID 18716911) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[(4-cyano-1-methylpyrazol-5-yl)amino]-3-[3-(2,4-dimethylphenoxy)propyl]urea.

Molecular Properties

Compound Name1-[(4-cyano-1-methylpyrazol-5-yl)amino]-3-[3-(2,4-dimethylphenoxy)propyl]urea
PubChem CID18716911
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name1-[(4-cyano-1-methylpyrazol-5-yl)amino]-3-[3-(2,4-dimethylphenoxy)propyl]urea
SMILESCc1ccc(OCCCNC(=O)NNc2c(C#N)cnn2C)c(C)c1
InChIInChI=1S/C17H22N6O2/c1-12-5-6-15(13(2)9-12)25-8-4-7-19-17(24)22-21-16-14(10-18)11-20-23(16)3/h5-6,9,11,21H,4,7-8H2,1-3H3,(H2,19,22,24)
InChIKeyXQTYXAOVSSJYDG-UHFFFAOYSA-N
XLogP2.00
TPSA104.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4,5-dicyano-2-methylanilino)-3-[3-(2,4-dimethylphenoxy)propyl]urea;1-methyl-2,4-dinitrobenzene
CID 91159290
1-[3-(2,4-dimethylphenoxy)propyl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)amino]urea
CID 18716817
1-butyl-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973601
N-(4-cyano-1-methylpyrazol-5-yl)-4-(2-methylphenoxy)butanamide
CID 108760008
N-[3-(2,4-dimethylphenoxy)propyl]propanamide
CID 20669618
1-[3-(2,4-dimethylphenoxy)propyl]-3-[(3-methylsulfanyl-1,2,4-oxadiazol-5-yl)amino]urea
CID 59057856
1-[2-(dimethylamino)ethyl]-3-[2-(2,4-dimethylphenoxy)ethyl]urea
CID 112973611
N-[2-[2-(2,4-dimethylphenoxy)ethylcarbamoylamino]ethyl]benzamide
CID 36962711
N-(4-cyano-1-methylpyrazol-5-yl)-2-(3,4-diethoxyphenyl)acetamide
CID 17088858
N-(4-cyano-1-methylpyrazol-5-yl)-3,4-dimethylbenzamide
CID 112723715
1-[3-(dimethylamino)propyl]-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870723
1-(3-butoxypropyl)-3-[(2,4-dimethylphenoxy)methyl]urea
CID 108870596

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-1-methylpyrazol-5-yl)amino]-3-[3-(2,4-dimethylphenoxy)propyl]urea?
The IUPAC name of 1-[(4-cyano-1-methylpyrazol-5-yl)amino]-3-[3-(2,4-dimethylphenoxy)propyl]urea (CID 18716911) is 1-[(4-cyano-1-methylpyrazol-5-yl)amino]-3-[3-(2,4-dimethylphenoxy)propyl]urea.
What is the SMILES notation for 1-[(4-cyano-1-methylpyrazol-5-yl)amino]-3-[3-(2,4-dimethylphenoxy)propyl]urea?
The canonical SMILES for 1-[(4-cyano-1-methylpyrazol-5-yl)amino]-3-[3-(2,4-dimethylphenoxy)propyl]urea is Cc1ccc(OCCCNC(=O)NNc2c(C#N)cnn2C)c(C)c1.
What is the InChIKey of 1-[(4-cyano-1-methylpyrazol-5-yl)amino]-3-[3-(2,4-dimethylphenoxy)propyl]urea?
The InChIKey is XQTYXAOVSSJYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-12-5-6-15(13(2)9-12)25-8-4-7-19-17(24)22-21-16-14(10-18)11-20-23(16)3/h5-6,9,11,21H,4,7-8H2,1-3H3,(H2,19,22,24).
What are the key properties of 1-[(4-cyano-1-methylpyrazol-5-yl)amino]-3-[3-(2,4-dimethylphenoxy)propyl]urea?
1-[(4-cyano-1-methylpyrazol-5-yl)amino]-3-[3-(2,4-dimethylphenoxy)propyl]urea has a molecular weight of 342.40 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyano-1-methylpyrazol-5-yl)amino]-3-[3-(2,4-dimethylphenoxy)propyl]urea is sourced from PubChem (CID 18716911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).