1-(4-nitrophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]urea

C20H22N6O3 — CID 22036619

IUPAC1-(4-nitrophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc2c(cnn2CCN2CCCC2)c1
InChIInChI=1S/C20H22N6O3/c27-20(22-16-3-6-18(7-4-16)26(28)29)23-17-5-8-19-15(13-17)14-21-25(19)12-11-24-9-1-2-10-24/h3-8,13-14H,1-2,9-12H2,(H2,22,23,27)
InChIKeyZBBVAHPUIRKHLA-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.68
Rot. Bonds6

About 1-(4-nitrophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]urea

1-(4-nitrophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]urea (PubChem CID 22036619) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]urea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]urea
PubChem CID22036619
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name1-(4-nitrophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc2c(cnn2CCN2CCCC2)c1
InChIInChI=1S/C20H22N6O3/c27-20(22-16-3-6-18(7-4-16)26(28)29)23-17-5-8-19-15(13-17)14-21-25(19)12-11-24-9-1-2-10-24/h3-8,13-14H,1-2,9-12H2,(H2,22,23,27)
InChIKeyZBBVAHPUIRKHLA-UHFFFAOYSA-N
XLogP3.68
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-nitrophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]urea?
The IUPAC name of 1-(4-nitrophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]urea (CID 22036619) is 1-(4-nitrophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]urea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]urea?
The canonical SMILES for 1-(4-nitrophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]urea is O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc2c(cnn2CCN2CCCC2)c1.
What is the InChIKey of 1-(4-nitrophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]urea?
The InChIKey is ZBBVAHPUIRKHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c27-20(22-16-3-6-18(7-4-16)26(28)29)23-17-5-8-19-15(13-17)14-21-25(19)12-11-24-9-1-2-10-24/h3-8,13-14H,1-2,9-12H2,(H2,22,23,27).
What are the key properties of 1-(4-nitrophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]urea?
1-(4-nitrophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]urea has a molecular weight of 394.44 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]urea is sourced from PubChem (CID 22036619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).