1-[4-(butylamino)phenyl]-3-(5-methyl-1H-pyrazol-4-yl)urea

C15H21N5O — CID 166689610

IUPAC1-[4-(butylamino)phenyl]-3-(5-methyl-1H-pyrazol-4-yl)urea
SMILESCCCCNc1ccc(NC(=O)Nc2cn[nH]c2C)cc1
InChIInChI=1S/C15H21N5O/c1-3-4-9-16-12-5-7-13(8-6-12)18-15(21)19-14-10-17-20-11(14)2/h5-8,10,16H,3-4,9H2,1-2H3,(H,17,20)(H2,18,19,21)
InChIKeyMSAVUQIJWNOBCL-UHFFFAOYSA-N
MW287.37 g/mol
LogP3.57
Rot. Bonds6

About 1-[4-(butylamino)phenyl]-3-(5-methyl-1H-pyrazol-4-yl)urea

1-[4-(butylamino)phenyl]-3-(5-methyl-1H-pyrazol-4-yl)urea (PubChem CID 166689610) has the molecular formula C15H21N5O and a molecular weight of 287.37 g/mol. Its IUPAC name is 1-[4-(butylamino)phenyl]-3-(5-methyl-1H-pyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[4-(butylamino)phenyl]-3-(5-methyl-1H-pyrazol-4-yl)urea
PubChem CID166689610
Molecular FormulaC15H21N5O
Molecular Weight287.37 g/mol
Exact Mass287.17
IUPAC Name1-[4-(butylamino)phenyl]-3-(5-methyl-1H-pyrazol-4-yl)urea
SMILESCCCCNc1ccc(NC(=O)Nc2cn[nH]c2C)cc1
InChIInChI=1S/C15H21N5O/c1-3-4-9-16-12-5-7-13(8-6-12)18-15(21)19-14-10-17-20-11(14)2/h5-8,10,16H,3-4,9H2,1-2H3,(H,17,20)(H2,18,19,21)
InChIKeyMSAVUQIJWNOBCL-UHFFFAOYSA-N
XLogP3.57
TPSA81.84 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 53.57
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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Related Compounds

1-[4-(butylamino)phenyl]-3-methylurea
CID 43744434
1-[5-(butylamino)-2-pyridinyl]-3-phenylurea
CID 113024016
1-(5-methyl-1H-pyrazol-4-yl)-3-(5-methyl-2-pyridinyl)urea
CID 166404732
1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
CID 4569722
2-methyl-N-(5-methyl-1H-pyrazol-4-yl)propanamide
CID 130719724
5-methyl-N-[4-(propylaminomethyl)phenyl]-1H-pyrazole-4-carboxamide
CID 106910350
(2S)-2-amino-N-(5-methyl-1H-pyrazol-4-yl)-3-phenylpropanamide
CID 110837650
3-amino-3-methyl-N-(5-methyl-1H-pyrazol-4-yl)butanamide
CID 83618200
5-(butylamino)-N-(4-chlorophenyl)pyridine-2-carboxamide
CID 109180928
1-(4-butylphenyl)-3-(2,4,5-trimethylphenyl)urea
CID 3705190
1-octadecyl-3-[4-[[4-(octadecylamino)phenyl]methyl]phenyl]urea
CID 176858089
1,1-dimethyl-3-(5-methyl-1H-pyrazol-4-yl)urea
CID 20784611

Frequently Asked Questions

What is the IUPAC name of 1-[4-(butylamino)phenyl]-3-(5-methyl-1H-pyrazol-4-yl)urea?
The IUPAC name of 1-[4-(butylamino)phenyl]-3-(5-methyl-1H-pyrazol-4-yl)urea (CID 166689610) is 1-[4-(butylamino)phenyl]-3-(5-methyl-1H-pyrazol-4-yl)urea.
What is the SMILES notation for 1-[4-(butylamino)phenyl]-3-(5-methyl-1H-pyrazol-4-yl)urea?
The canonical SMILES for 1-[4-(butylamino)phenyl]-3-(5-methyl-1H-pyrazol-4-yl)urea is CCCCNc1ccc(NC(=O)Nc2cn[nH]c2C)cc1.
What is the InChIKey of 1-[4-(butylamino)phenyl]-3-(5-methyl-1H-pyrazol-4-yl)urea?
The InChIKey is MSAVUQIJWNOBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O/c1-3-4-9-16-12-5-7-13(8-6-12)18-15(21)19-14-10-17-20-11(14)2/h5-8,10,16H,3-4,9H2,1-2H3,(H,17,20)(H2,18,19,21).
What are the key properties of 1-[4-(butylamino)phenyl]-3-(5-methyl-1H-pyrazol-4-yl)urea?
1-[4-(butylamino)phenyl]-3-(5-methyl-1H-pyrazol-4-yl)urea has a molecular weight of 287.37 g/mol, XLogP of 3.57, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(butylamino)phenyl]-3-(5-methyl-1H-pyrazol-4-yl)urea is sourced from PubChem (CID 166689610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).