1-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]-3-(4-nitrophenyl)thiourea

C17H20N6O3S — CID 19445675

IUPAC1-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]-3-(4-nitrophenyl)thiourea
SMILESCn1ncc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)c1C(=O)N1CCCCC1
InChIInChI=1S/C17H20N6O3S/c1-21-15(16(24)22-9-3-2-4-10-22)14(11-18-21)20-17(27)19-12-5-7-13(8-6-12)23(25)26/h5-8,11H,2-4,9-10H2,1H3,(H2,19,20,27)
InChIKeyQNVUTMYAGHDHPN-UHFFFAOYSA-N
MW388.45 g/mol
LogP2.76
Rot. Bonds4

About 1-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]-3-(4-nitrophenyl)thiourea

1-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]-3-(4-nitrophenyl)thiourea (PubChem CID 19445675) has the molecular formula C17H20N6O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is 1-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]-3-(4-nitrophenyl)thiourea
PubChem CID19445675
Molecular FormulaC17H20N6O3S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC Name1-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]-3-(4-nitrophenyl)thiourea
SMILESCn1ncc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)c1C(=O)N1CCCCC1
InChIInChI=1S/C17H20N6O3S/c1-21-15(16(24)22-9-3-2-4-10-22)14(11-18-21)20-17(27)19-12-5-7-13(8-6-12)23(25)26/h5-8,11H,2-4,9-10H2,1H3,(H2,19,20,27)
InChIKeyQNVUTMYAGHDHPN-UHFFFAOYSA-N
XLogP2.76
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.76
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(azepane-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea
CID 166354714
N-(4-nitrophenyl)-2-piperidin-1-yl-2-sulfanylideneacetamide
CID 17386361
1-(furan-2-ylmethyl)-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea
CID 19445679
1-methyl-4-[(4-nitrobenzoyl)amino]pyrazole-5-carboxylic acid
CID 19406253
1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea
CID 19445725
1-(4-nitrophenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075850
4-chloro-1-methyl-N-(4-nitrophenyl)pyrazole-5-carboxamide
CID 19475780
1-(3-chlorophenyl)-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]urea
CID 19449713
3-methyl-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]benzamide
CID 19336985
3-fluoro-N-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]benzamide
CID 19337047
N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
CID 17179803
N-[(4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
CID 3335172

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]-3-(4-nitrophenyl)thiourea (CID 19445675) is 1-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]-3-(4-nitrophenyl)thiourea is Cn1ncc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)c1C(=O)N1CCCCC1.
What is the InChIKey of 1-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]-3-(4-nitrophenyl)thiourea?
The InChIKey is QNVUTMYAGHDHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3S/c1-21-15(16(24)22-9-3-2-4-10-22)14(11-18-21)20-17(27)19-12-5-7-13(8-6-12)23(25)26/h5-8,11H,2-4,9-10H2,1H3,(H2,19,20,27).
What are the key properties of 1-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]-3-(4-nitrophenyl)thiourea?
1-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]-3-(4-nitrophenyl)thiourea has a molecular weight of 388.45 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 19445675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).