1-(1-benzyl-5-methylpyrazol-3-yl)-3-(4-nitrophenyl)thiourea

C18H17N5O2S — CID 19403645

IUPAC1-(1-benzyl-5-methylpyrazol-3-yl)-3-(4-nitrophenyl)thiourea
SMILESCc1cc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)nn1Cc1ccccc1
InChIInChI=1S/C18H17N5O2S/c1-13-11-17(21-22(13)12-14-5-3-2-4-6-14)20-18(26)19-15-7-9-16(10-8-15)23(24)25/h2-11H,12H2,1H3,(H2,19,20,21,26)
InChIKeyXWHXXVUJTAGMGM-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.96
Rot. Bonds5

About 1-(1-benzyl-5-methylpyrazol-3-yl)-3-(4-nitrophenyl)thiourea

1-(1-benzyl-5-methylpyrazol-3-yl)-3-(4-nitrophenyl)thiourea (PubChem CID 19403645) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is 1-(1-benzyl-5-methylpyrazol-3-yl)-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(1-benzyl-5-methylpyrazol-3-yl)-3-(4-nitrophenyl)thiourea
PubChem CID19403645
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC Name1-(1-benzyl-5-methylpyrazol-3-yl)-3-(4-nitrophenyl)thiourea
SMILESCc1cc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)nn1Cc1ccccc1
InChIInChI=1S/C18H17N5O2S/c1-13-11-17(21-22(13)12-14-5-3-2-4-6-14)20-18(26)19-15-7-9-16(10-8-15)23(24)25/h2-11H,12H2,1H3,(H2,19,20,21,26)
InChIKeyXWHXXVUJTAGMGM-UHFFFAOYSA-N
XLogP3.96
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.96
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea
CID 19405610
1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea
CID 19405411
1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea
CID 19403578
N-(1-benzyl-5-methylpyrazol-3-yl)-3-nitrobenzamide
CID 19337445
1-(1-benzyl-5-methylpyrazol-3-yl)-3-(2-phenylethyl)thiourea
CID 19403651
N-(1-benzyl-5-methylpyrazol-3-yl)-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19337498
N-(1-benzyl-5-methylpyrazol-3-yl)-4-nitro-1H-pyrazole-5-carboxamide
CID 19337412
1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methylphenyl)thiourea
CID 19403711
N-(1-benzyl-5-methylpyrazol-3-yl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19337549
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-nitrobenzamide
CID 19335373
1-benzyl-3-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19405608
N-(1-benzyl-5-methylpyrazol-3-yl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19337548

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-5-methylpyrazol-3-yl)-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-(1-benzyl-5-methylpyrazol-3-yl)-3-(4-nitrophenyl)thiourea (CID 19403645) is 1-(1-benzyl-5-methylpyrazol-3-yl)-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-(1-benzyl-5-methylpyrazol-3-yl)-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-(1-benzyl-5-methylpyrazol-3-yl)-3-(4-nitrophenyl)thiourea is Cc1cc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)nn1Cc1ccccc1.
What is the InChIKey of 1-(1-benzyl-5-methylpyrazol-3-yl)-3-(4-nitrophenyl)thiourea?
The InChIKey is XWHXXVUJTAGMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S/c1-13-11-17(21-22(13)12-14-5-3-2-4-6-14)20-18(26)19-15-7-9-16(10-8-15)23(24)25/h2-11H,12H2,1H3,(H2,19,20,21,26).
What are the key properties of 1-(1-benzyl-5-methylpyrazol-3-yl)-3-(4-nitrophenyl)thiourea?
1-(1-benzyl-5-methylpyrazol-3-yl)-3-(4-nitrophenyl)thiourea has a molecular weight of 367.43 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-5-methylpyrazol-3-yl)-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 19403645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).