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

C17H17N5O — CID 68562627

IUPAC1-[(3-aminophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESNc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C17H17N5O/c18-15-3-1-2-12(8-15)9-19-17(23)22-16-6-4-13(5-7-16)14-10-20-21-11-14/h1-8,10-11H,9,18H2,(H,20,21)(H2,19,22,23)
InChIKeyYXNKLABYTKPQJO-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.98
Rot. Bonds4

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

1-[(3-aminophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea (PubChem CID 68562627) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 1-[(3-aminophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(3-aminophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
PubChem CID68562627
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name1-[(3-aminophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESNc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C17H17N5O/c18-15-3-1-2-12(8-15)9-19-17(23)22-16-6-4-13(5-7-16)14-10-20-21-11-14/h1-8,10-11H,9,18H2,(H,20,21)(H2,19,22,23)
InChIKeyYXNKLABYTKPQJO-UHFFFAOYSA-N
XLogP2.98
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-aminophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The IUPAC name of 1-[(3-aminophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea (CID 68562627) is 1-[(3-aminophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea.
What is the SMILES notation for 1-[(3-aminophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The canonical SMILES for 1-[(3-aminophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea is Nc1cccc(CNC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.
What is the InChIKey of 1-[(3-aminophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
The InChIKey is YXNKLABYTKPQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c18-15-3-1-2-12(8-15)9-19-17(23)22-16-6-4-13(5-7-16)14-10-20-21-11-14/h1-8,10-11H,9,18H2,(H,20,21)(H2,19,22,23).
What are the key properties of 1-[(3-aminophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea?
1-[(3-aminophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea has a molecular weight of 307.36 g/mol, XLogP of 2.98, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-aminophenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 68562627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).