1-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(1R)-1-(3-nitrophenyl)ethyl]urea

C17H21N5O3 — CID 97021089

IUPAC1-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(1R)-1-(3-nitrophenyl)ethyl]urea
SMILESC[C@@H](NC(=O)N[C@@H]1CCCc2c1cnn2C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N5O3/c1-11(12-5-3-6-13(9-12)22(24)25)19-17(23)20-15-7-4-8-16-14(15)10-18-21(16)2/h3,5-6,9-11,15H,4,7-8H2,1-2H3,(H2,19,20,23)/t11-,15-/m1/s1
InChIKeyNUIXUCCRGKQZJR-IAQYHMDHSA-N
MW343.39 g/mol
LogP2.77
Rot. Bonds4

About 1-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(1R)-1-(3-nitrophenyl)ethyl]urea

1-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(1R)-1-(3-nitrophenyl)ethyl]urea (PubChem CID 97021089) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(1R)-1-(3-nitrophenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(1R)-1-(3-nitrophenyl)ethyl]urea
PubChem CID97021089
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name1-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(1R)-1-(3-nitrophenyl)ethyl]urea
SMILESC[C@@H](NC(=O)N[C@@H]1CCCc2c1cnn2C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N5O3/c1-11(12-5-3-6-13(9-12)22(24)25)19-17(23)20-15-7-4-8-16-14(15)10-18-21(16)2/h3,5-6,9-11,15H,4,7-8H2,1-2H3,(H2,19,20,23)/t11-,15-/m1/s1
InChIKeyNUIXUCCRGKQZJR-IAQYHMDHSA-N
XLogP2.77
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.77
H-Bond Donors ≤ 52
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-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(3-nitrophenyl)methyl]urea
CID 95192160
1-methyl-N-(2-methyl-4-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 43719996
ethyl 3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoylamino]-3-phenylpropanoate
CID 48565791
N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-nitrobenzamide
CID 51939030
(2R)-2-amino-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)propanamide;hydrochloride
CID 119293132
N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)cyclopropanecarboxamide
CID 42958313
2-methylsulfonyl-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)propanamide
CID 47221339
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea
CID 94178850
2-[4-[(3-nitrophenyl)sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]ethyl acetate
CID 150790381
1-[(2R)-2-anilino-3-methylbutyl]-3-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea
CID 94052333
3-amino-2-methyl-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)propanamide
CID 62669622
2-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120975163

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(1R)-1-(3-nitrophenyl)ethyl]urea?
The IUPAC name of 1-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(1R)-1-(3-nitrophenyl)ethyl]urea (CID 97021089) is 1-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(1R)-1-(3-nitrophenyl)ethyl]urea.
What is the SMILES notation for 1-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(1R)-1-(3-nitrophenyl)ethyl]urea?
The canonical SMILES for 1-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(1R)-1-(3-nitrophenyl)ethyl]urea is C[C@@H](NC(=O)N[C@@H]1CCCc2c1cnn2C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(1R)-1-(3-nitrophenyl)ethyl]urea?
The InChIKey is NUIXUCCRGKQZJR-IAQYHMDHSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-11(12-5-3-6-13(9-12)22(24)25)19-17(23)20-15-7-4-8-16-14(15)10-18-21(16)2/h3,5-6,9-11,15H,4,7-8H2,1-2H3,(H2,19,20,23)/t11-,15-/m1/s1.
What are the key properties of 1-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(1R)-1-(3-nitrophenyl)ethyl]urea?
1-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(1R)-1-(3-nitrophenyl)ethyl]urea has a molecular weight of 343.39 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(1R)-1-(3-nitrophenyl)ethyl]urea is sourced from PubChem (CID 97021089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).