1-[3-[(E)-3-morpholin-4-ylprop-1-enyl]-1H-indazol-6-yl]-3-(4-nitrophenyl)urea

C21H22N6O4 — CID 54766422

IUPAC1-[3-[(E)-3-morpholin-4-ylprop-1-enyl]-1H-indazol-6-yl]-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc2c(/C=C/CN3CCOCC3)n[nH]c2c1
InChIInChI=1S/C21H22N6O4/c28-21(22-15-3-6-17(7-4-15)27(29)30)23-16-5-8-18-19(24-25-20(18)14-16)2-1-9-26-10-12-31-13-11-26/h1-8,14H,9-13H2,(H,24,25)(H2,22,23,28)/b2-1+
InChIKeyRGQUJULSNFIVLF-OWOJBTEDSA-N
MW422.45 g/mol
LogP3.46
Rot. Bonds6

About 1-[3-[(E)-3-morpholin-4-ylprop-1-enyl]-1H-indazol-6-yl]-3-(4-nitrophenyl)urea

1-[3-[(E)-3-morpholin-4-ylprop-1-enyl]-1H-indazol-6-yl]-3-(4-nitrophenyl)urea (PubChem CID 54766422) has the molecular formula C21H22N6O4 and a molecular weight of 422.45 g/mol. Its IUPAC name is 1-[3-[(E)-3-morpholin-4-ylprop-1-enyl]-1H-indazol-6-yl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[3-[(E)-3-morpholin-4-ylprop-1-enyl]-1H-indazol-6-yl]-3-(4-nitrophenyl)urea
PubChem CID54766422
Molecular FormulaC21H22N6O4
Molecular Weight422.45 g/mol
Exact Mass422.17
IUPAC Name1-[3-[(E)-3-morpholin-4-ylprop-1-enyl]-1H-indazol-6-yl]-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc2c(/C=C/CN3CCOCC3)n[nH]c2c1
InChIInChI=1S/C21H22N6O4/c28-21(22-15-3-6-17(7-4-15)27(29)30)23-16-5-8-18-19(24-25-20(18)14-16)2-1-9-26-10-12-31-13-11-26/h1-8,14H,9-13H2,(H,24,25)(H2,22,23,28)/b2-1+
InChIKeyRGQUJULSNFIVLF-OWOJBTEDSA-N
XLogP3.46
TPSA125.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.46
H-Bond Donors ≤ 53
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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Related Compounds

3-(3-chloroprop-1-enyl)-6-nitro-1H-indazole
CID 169478390
2-morpholin-4-ylethyl N-(4-nitrophenyl)carbamate
CID 177431935
3-(6-nitro-1H-indazol-3-yl)prop-2-enamide
CID 169482793
N-(2-morpholin-4-ylethyl)-2-(6-nitro-1H-indazol-3-yl)-3H-benzimidazol-5-amine
CID 135820230
1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(3-nitrophenyl)urea
CID 24626912
1-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(4-nitrophenyl)urea
CID 104620513
2-chloro-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitrobenzamide
CID 3495180
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]acridin-3-yl]urea
CID 22503858
1-(2,3-dimethylquinoxalin-6-yl)-3-(4-nitrophenyl)urea
CID 108885515
2-(2-morpholin-4-ylethyl)-N-(4-nitrophenyl)piperidine-1-carboxamide
CID 134086224
2-bromo-N-[4-(morpholin-4-ylmethyl)phenyl]-5-nitrobenzamide
CID 3495181
1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-nitrophenyl)urea
CID 78786353

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-3-morpholin-4-ylprop-1-enyl]-1H-indazol-6-yl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[3-[(E)-3-morpholin-4-ylprop-1-enyl]-1H-indazol-6-yl]-3-(4-nitrophenyl)urea (CID 54766422) is 1-[3-[(E)-3-morpholin-4-ylprop-1-enyl]-1H-indazol-6-yl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[3-[(E)-3-morpholin-4-ylprop-1-enyl]-1H-indazol-6-yl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[3-[(E)-3-morpholin-4-ylprop-1-enyl]-1H-indazol-6-yl]-3-(4-nitrophenyl)urea is O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc2c(/C=C/CN3CCOCC3)n[nH]c2c1.
What is the InChIKey of 1-[3-[(E)-3-morpholin-4-ylprop-1-enyl]-1H-indazol-6-yl]-3-(4-nitrophenyl)urea?
The InChIKey is RGQUJULSNFIVLF-OWOJBTEDSA-N. The full InChI is InChI=1S/C21H22N6O4/c28-21(22-15-3-6-17(7-4-15)27(29)30)23-16-5-8-18-19(24-25-20(18)14-16)2-1-9-26-10-12-31-13-11-26/h1-8,14H,9-13H2,(H,24,25)(H2,22,23,28)/b2-1+.
What are the key properties of 1-[3-[(E)-3-morpholin-4-ylprop-1-enyl]-1H-indazol-6-yl]-3-(4-nitrophenyl)urea?
1-[3-[(E)-3-morpholin-4-ylprop-1-enyl]-1H-indazol-6-yl]-3-(4-nitrophenyl)urea has a molecular weight of 422.45 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-3-morpholin-4-ylprop-1-enyl]-1H-indazol-6-yl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 54766422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).