1-(3-amino-1H-indazol-5-yl)-3-[(1S)-1-(3-nitrophenyl)ethyl]urea

C16H16N6O3 — CID 68926240

IUPAC1-(3-amino-1H-indazol-5-yl)-3-[(1S)-1-(3-nitrophenyl)ethyl]urea
SMILESC[C@H](NC(=O)Nc1ccc2[nH]nc(N)c2c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N6O3/c1-9(10-3-2-4-12(7-10)22(24)25)18-16(23)19-11-5-6-14-13(8-11)15(17)21-20-14/h2-9H,1H3,(H3,17,20,21)(H2,18,19,23)/t9-/m0/s1
InChIKeyBASIGAGJDOQTKP-VIFPVBQESA-N
MW340.34 g/mol
LogP2.94
Rot. Bonds4

About 1-(3-amino-1H-indazol-5-yl)-3-[(1S)-1-(3-nitrophenyl)ethyl]urea

1-(3-amino-1H-indazol-5-yl)-3-[(1S)-1-(3-nitrophenyl)ethyl]urea (PubChem CID 68926240) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is 1-(3-amino-1H-indazol-5-yl)-3-[(1S)-1-(3-nitrophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(3-amino-1H-indazol-5-yl)-3-[(1S)-1-(3-nitrophenyl)ethyl]urea
PubChem CID68926240
Molecular FormulaC16H16N6O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC Name1-(3-amino-1H-indazol-5-yl)-3-[(1S)-1-(3-nitrophenyl)ethyl]urea
SMILESC[C@H](NC(=O)Nc1ccc2[nH]nc(N)c2c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16N6O3/c1-9(10-3-2-4-12(7-10)22(24)25)18-16(23)19-11-5-6-14-13(8-11)15(17)21-20-14/h2-9H,1H3,(H3,17,20,21)(H2,18,19,23)/t9-/m0/s1
InChIKeyBASIGAGJDOQTKP-VIFPVBQESA-N
XLogP2.94
TPSA138.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-1H-indazol-5-yl)-3-[1-(3-methoxyphenyl)ethyl]urea
CID 74387811
1-[(1R)-1-(3-chlorophenyl)ethyl]-3-(3-nitrophenyl)urea
CID 27869054
(2R)-2-amino-N-[1-(3-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119287279
3-amino-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 54862606
1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-[1-(3-nitrophenyl)ethyl]urea
CID 86778556
(2S)-2-amino-N-[1-(3-nitrophenyl)ethyl]butanamide;hydrochloride
CID 119287283
1-[1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 2957728
1-[(1S)-1-(4-ethoxyphenyl)ethyl]-3-(3-nitrophenyl)urea
CID 971988
3-amino-2-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 55104277
N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide
CID 54867131
5-nitro-N-[(2S)-2-phenylpropyl]-1H-indazole-3-carboxamide
CID 35411829
4-N-[3-(3-nitrophenyl)-1H-indazol-5-yl]benzene-1,4-dicarboxamide
CID 170562674

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1H-indazol-5-yl)-3-[(1S)-1-(3-nitrophenyl)ethyl]urea?
The IUPAC name of 1-(3-amino-1H-indazol-5-yl)-3-[(1S)-1-(3-nitrophenyl)ethyl]urea (CID 68926240) is 1-(3-amino-1H-indazol-5-yl)-3-[(1S)-1-(3-nitrophenyl)ethyl]urea.
What is the SMILES notation for 1-(3-amino-1H-indazol-5-yl)-3-[(1S)-1-(3-nitrophenyl)ethyl]urea?
The canonical SMILES for 1-(3-amino-1H-indazol-5-yl)-3-[(1S)-1-(3-nitrophenyl)ethyl]urea is C[C@H](NC(=O)Nc1ccc2[nH]nc(N)c2c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-amino-1H-indazol-5-yl)-3-[(1S)-1-(3-nitrophenyl)ethyl]urea?
The InChIKey is BASIGAGJDOQTKP-VIFPVBQESA-N. The full InChI is InChI=1S/C16H16N6O3/c1-9(10-3-2-4-12(7-10)22(24)25)18-16(23)19-11-5-6-14-13(8-11)15(17)21-20-14/h2-9H,1H3,(H3,17,20,21)(H2,18,19,23)/t9-/m0/s1.
What are the key properties of 1-(3-amino-1H-indazol-5-yl)-3-[(1S)-1-(3-nitrophenyl)ethyl]urea?
1-(3-amino-1H-indazol-5-yl)-3-[(1S)-1-(3-nitrophenyl)ethyl]urea has a molecular weight of 340.34 g/mol, XLogP of 2.94, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1H-indazol-5-yl)-3-[(1S)-1-(3-nitrophenyl)ethyl]urea is sourced from PubChem (CID 68926240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).