1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(4-methylphenyl)urea

C12H15N5O — CID 79529401

IUPAC1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCc2cn[nH]c2N)cc1
InChIInChI=1S/C12H15N5O/c1-8-2-4-10(5-3-8)16-12(18)14-6-9-7-15-17-11(9)13/h2-5,7H,6H2,1H3,(H3,13,15,17)(H2,14,16,18)
InChIKeyVDOYKUWRNGKXSH-UHFFFAOYSA-N
MW245.29 g/mol
LogP1.62
Rot. Bonds3

About 1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(4-methylphenyl)urea

1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(4-methylphenyl)urea (PubChem CID 79529401) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is 1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(4-methylphenyl)urea
PubChem CID79529401
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCc2cn[nH]c2N)cc1
InChIInChI=1S/C12H15N5O/c1-8-2-4-10(5-3-8)16-12(18)14-6-9-7-15-17-11(9)13/h2-5,7H,6H2,1H3,(H3,13,15,17)(H2,14,16,18)
InChIKeyVDOYKUWRNGKXSH-UHFFFAOYSA-N
XLogP1.62
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(4-fluorophenyl)urea
CID 79531349
1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 79530725
1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(3-cyanophenyl)urea
CID 79529561
1-[(5-amino-2-methoxyphenyl)methyl]-3-(4-methylphenyl)urea
CID 61014070
N-[(5-amino-1H-pyrazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 79529836
2-methyl-5-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]benzoic acid
CID 63652843
N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-methylfuran-2-carboxamide
CID 79530310
N-[(5-amino-1H-pyrazol-4-yl)methyl]prop-2-enamide
CID 79531497
N-[(5-amino-1H-pyrazol-4-yl)methyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 79531339
N-[(5-amino-1H-pyrazol-4-yl)methyl]-4-chlorobenzamide
CID 79530127
N-[(5-amino-1H-pyrazol-4-yl)methyl]-3,4-dichlorobenzamide
CID 79530307
1-(4-methylphenyl)-3-(trimethylsilylmethyl)urea
CID 15490432

Frequently Asked Questions

What is the IUPAC name of 1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(4-methylphenyl)urea (CID 79529401) is 1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NCc2cn[nH]c2N)cc1.
What is the InChIKey of 1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(4-methylphenyl)urea?
The InChIKey is VDOYKUWRNGKXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O/c1-8-2-4-10(5-3-8)16-12(18)14-6-9-7-15-17-11(9)13/h2-5,7H,6H2,1H3,(H3,13,15,17)(H2,14,16,18).
What are the key properties of 1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(4-methylphenyl)urea?
1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(4-methylphenyl)urea has a molecular weight of 245.29 g/mol, XLogP of 1.62, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-amino-1H-pyrazol-4-yl)methyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 79529401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).