1-(2,5-dimethylphenyl)-3-[4-(3-methyl-2H-indazol-5-yl)but-3-yn-2-yl]urea

C21H22N4O — CID 176667639

IUPAC1-(2,5-dimethylphenyl)-3-[4-(3-methyl-2H-indazol-5-yl)but-3-yn-2-yl]urea
SMILESCc1ccc(C)c(NC(=O)NC(C)C#Cc2ccc3n[nH]c(C)c3c2)c1
InChIInChI=1S/C21H22N4O/c1-13-5-6-14(2)20(11-13)23-21(26)22-15(3)7-8-17-9-10-19-18(12-17)16(4)24-25-19/h5-6,9-12,15H,1-4H3,(H,24,25)(H2,22,23,26)
InChIKeyVBNBTHNMJLPALR-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.05
Rot. Bonds2

About 1-(2,5-dimethylphenyl)-3-[4-(3-methyl-2H-indazol-5-yl)but-3-yn-2-yl]urea

1-(2,5-dimethylphenyl)-3-[4-(3-methyl-2H-indazol-5-yl)but-3-yn-2-yl]urea (PubChem CID 176667639) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[4-(3-methyl-2H-indazol-5-yl)but-3-yn-2-yl]urea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[4-(3-methyl-2H-indazol-5-yl)but-3-yn-2-yl]urea
PubChem CID176667639
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name1-(2,5-dimethylphenyl)-3-[4-(3-methyl-2H-indazol-5-yl)but-3-yn-2-yl]urea
SMILESCc1ccc(C)c(NC(=O)NC(C)C#Cc2ccc3n[nH]c(C)c3c2)c1
InChIInChI=1S/C21H22N4O/c1-13-5-6-14(2)20(11-13)23-21(26)22-15(3)7-8-17-9-10-19-18(12-17)16(4)24-25-19/h5-6,9-12,15H,1-4H3,(H,24,25)(H2,22,23,26)
InChIKeyVBNBTHNMJLPALR-UHFFFAOYSA-N
XLogP4.05
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylphenyl)-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)but-3-yn-2-yl]urea
CID 176667616
(2R)-2-[(2,5-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 79010334
2-[(2,5-dimethylphenyl)carbamoylamino]-N-propylpropanamide
CID 47133143
2-chloro-N-(2,5-dimethylphenyl)propanamide
CID 25218955
(2S)-N-(2,5-dimethylphenyl)-2-methylsulfonylpropanamide
CID 94024925
2-[(2,5-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61200592
(2S)-2-(3-benzoylphenyl)-N-(2,5-dimethylphenyl)propanamide
CID 1019515
1-(5-cyano-2-methylphenyl)-3-[(2S)-3-methylbutan-2-yl]urea
CID 94826096
methyl (2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylpentanoate
CID 942819
2-bromo-N-(2,5-dimethylphenyl)-3-methylbutanamide
CID 24710246
(2S)-N-(2,5-dimethylphenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 8734713
1-(2,5-dimethylphenyl)-3-(5-phenyl-1H-pyrazol-3-yl)urea
CID 35591898

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[4-(3-methyl-2H-indazol-5-yl)but-3-yn-2-yl]urea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[4-(3-methyl-2H-indazol-5-yl)but-3-yn-2-yl]urea (CID 176667639) is 1-(2,5-dimethylphenyl)-3-[4-(3-methyl-2H-indazol-5-yl)but-3-yn-2-yl]urea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[4-(3-methyl-2H-indazol-5-yl)but-3-yn-2-yl]urea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[4-(3-methyl-2H-indazol-5-yl)but-3-yn-2-yl]urea is Cc1ccc(C)c(NC(=O)NC(C)C#Cc2ccc3n[nH]c(C)c3c2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[4-(3-methyl-2H-indazol-5-yl)but-3-yn-2-yl]urea?
The InChIKey is VBNBTHNMJLPALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-13-5-6-14(2)20(11-13)23-21(26)22-15(3)7-8-17-9-10-19-18(12-17)16(4)24-25-19/h5-6,9-12,15H,1-4H3,(H,24,25)(H2,22,23,26).
What are the key properties of 1-(2,5-dimethylphenyl)-3-[4-(3-methyl-2H-indazol-5-yl)but-3-yn-2-yl]urea?
1-(2,5-dimethylphenyl)-3-[4-(3-methyl-2H-indazol-5-yl)but-3-yn-2-yl]urea has a molecular weight of 346.43 g/mol, XLogP of 4.05, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[4-(3-methyl-2H-indazol-5-yl)but-3-yn-2-yl]urea is sourced from PubChem (CID 176667639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).