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

C16H19N5O3 — CID 95192160

IUPAC1-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(3-nitrophenyl)methyl]urea
SMILESCn1ncc2c1CCC[C@@H]2NC(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N5O3/c1-20-15-7-3-6-14(13(15)10-18-20)19-16(22)17-9-11-4-2-5-12(8-11)21(23)24/h2,4-5,8,10,14H,3,6-7,9H2,1H3,(H2,17,19,22)/t14-/m0/s1
InChIKeyAJSFLTHNSWHBFI-AWEZNQCLSA-N
MW329.36 g/mol
LogP2.21
Rot. Bonds4

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

1-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(3-nitrophenyl)methyl]urea (PubChem CID 95192160) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(3-nitrophenyl)methyl]urea.

Molecular Properties

Compound Name1-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(3-nitrophenyl)methyl]urea
PubChem CID95192160
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name1-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(3-nitrophenyl)methyl]urea
SMILESCn1ncc2c1CCC[C@@H]2NC(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N5O3/c1-20-15-7-3-6-14(13(15)10-18-20)19-16(22)17-9-11-4-2-5-12(8-11)21(23)24/h2,4-5,8,10,14H,3,6-7,9H2,1H3,(H2,17,19,22)/t14-/m0/s1
InChIKeyAJSFLTHNSWHBFI-AWEZNQCLSA-N
XLogP2.21
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.21
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-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(1R)-1-(3-nitrophenyl)ethyl]urea
CID 97021089
1-[(4-methoxyphenyl)methyl]-3-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea
CID 38884548
N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-nitrobenzamide
CID 51939030
1-methyl-N-(2-methyl-4-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 43719996
1-(1-benzylpiperidin-4-yl)-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea
CID 42956437
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-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)carbamoylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 55738803
1-[(2R)-2-anilino-3-methylbutyl]-3-[(4R)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]urea
CID 94052333
1-[2-(2-methylphenoxy)ethyl]-3-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)urea
CID 51089236
(2S)-2-amino-N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-3-phenylpropanamide
CID 119293122
N-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)cyclopropanecarboxamide
CID 42958313
1-methyl-N-[(5-nitrothiophen-3-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 60811691

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(3-nitrophenyl)methyl]urea?
The IUPAC name of 1-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(3-nitrophenyl)methyl]urea (CID 95192160) is 1-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(3-nitrophenyl)methyl]urea.
What is the SMILES notation for 1-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(3-nitrophenyl)methyl]urea?
The canonical SMILES for 1-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(3-nitrophenyl)methyl]urea is Cn1ncc2c1CCC[C@@H]2NC(=O)NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(3-nitrophenyl)methyl]urea?
The InChIKey is AJSFLTHNSWHBFI-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-20-15-7-3-6-14(13(15)10-18-20)19-16(22)17-9-11-4-2-5-12(8-11)21(23)24/h2,4-5,8,10,14H,3,6-7,9H2,1H3,(H2,17,19,22)/t14-/m0/s1.
What are the key properties of 1-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(3-nitrophenyl)methyl]urea?
1-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(3-nitrophenyl)methyl]urea has a molecular weight of 329.36 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-1-methyl-4,5,6,7-tetrahydroindazol-4-yl]-3-[(3-nitrophenyl)methyl]urea is sourced from PubChem (CID 95192160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).