1-[(2-fluoro-4-nitrophenyl)methyl]-3-(1H-indazol-5-yl)urea

C15H12FN5O3 — CID 73351928

IUPAC1-[(2-fluoro-4-nitrophenyl)methyl]-3-(1H-indazol-5-yl)urea
SMILESO=C(NCc1ccc([N+](=O)[O-])cc1F)Nc1ccc2[nH]ncc2c1
InChIInChI=1S/C15H12FN5O3/c16-13-6-12(21(23)24)3-1-9(13)7-17-15(22)19-11-2-4-14-10(5-11)8-18-20-14/h1-6,8H,7H2,(H,18,20)(H2,17,19,22)
InChIKeyICFASIZDAIJDOJ-UHFFFAOYSA-N
MW329.29 g/mol
LogP2.93
Rot. Bonds4

About 1-[(2-fluoro-4-nitrophenyl)methyl]-3-(1H-indazol-5-yl)urea

1-[(2-fluoro-4-nitrophenyl)methyl]-3-(1H-indazol-5-yl)urea (PubChem CID 73351928) has the molecular formula C15H12FN5O3 and a molecular weight of 329.29 g/mol. Its IUPAC name is 1-[(2-fluoro-4-nitrophenyl)methyl]-3-(1H-indazol-5-yl)urea.

Molecular Properties

Compound Name1-[(2-fluoro-4-nitrophenyl)methyl]-3-(1H-indazol-5-yl)urea
PubChem CID73351928
Molecular FormulaC15H12FN5O3
Molecular Weight329.29 g/mol
Exact Mass329.09
IUPAC Name1-[(2-fluoro-4-nitrophenyl)methyl]-3-(1H-indazol-5-yl)urea
SMILESO=C(NCc1ccc([N+](=O)[O-])cc1F)Nc1ccc2[nH]ncc2c1
InChIInChI=1S/C15H12FN5O3/c16-13-6-12(21(23)24)3-1-9(13)7-17-15(22)19-11-2-4-14-10(5-11)8-18-20-14/h1-6,8H,7H2,(H,18,20)(H2,17,19,22)
InChIKeyICFASIZDAIJDOJ-UHFFFAOYSA-N
XLogP2.93
TPSA112.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-4-nitrophenyl)methyl]-3-(1H-indazol-5-yl)urea?
The IUPAC name of 1-[(2-fluoro-4-nitrophenyl)methyl]-3-(1H-indazol-5-yl)urea (CID 73351928) is 1-[(2-fluoro-4-nitrophenyl)methyl]-3-(1H-indazol-5-yl)urea.
What is the SMILES notation for 1-[(2-fluoro-4-nitrophenyl)methyl]-3-(1H-indazol-5-yl)urea?
The canonical SMILES for 1-[(2-fluoro-4-nitrophenyl)methyl]-3-(1H-indazol-5-yl)urea is O=C(NCc1ccc([N+](=O)[O-])cc1F)Nc1ccc2[nH]ncc2c1.
What is the InChIKey of 1-[(2-fluoro-4-nitrophenyl)methyl]-3-(1H-indazol-5-yl)urea?
The InChIKey is ICFASIZDAIJDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN5O3/c16-13-6-12(21(23)24)3-1-9(13)7-17-15(22)19-11-2-4-14-10(5-11)8-18-20-14/h1-6,8H,7H2,(H,18,20)(H2,17,19,22).
What are the key properties of 1-[(2-fluoro-4-nitrophenyl)methyl]-3-(1H-indazol-5-yl)urea?
1-[(2-fluoro-4-nitrophenyl)methyl]-3-(1H-indazol-5-yl)urea has a molecular weight of 329.29 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-4-nitrophenyl)methyl]-3-(1H-indazol-5-yl)urea is sourced from PubChem (CID 73351928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).