[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate

C17H15N5O2S — CID 2902690

IUPAC[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15N5O2S/c18-17(19)25-11-13-10-21(14-6-2-1-3-7-14)20-16(13)12-5-4-8-15(9-12)22(23)24/h1-10H,11H2,(H3,18,19)
InChIKeyRKRBILSXWPKFNX-UHFFFAOYSA-N
MW353.41 g/mol
LogP3.57
Rot. Bonds5

About [3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate

[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate (PubChem CID 2902690) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is [3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate.

Molecular Properties

Compound Name[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate
PubChem CID2902690
Molecular FormulaC17H15N5O2S
Molecular Weight353.41 g/mol
Exact Mass353.09
IUPAC Name[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15N5O2S/c18-17(19)25-11-13-10-21(14-6-2-1-3-7-14)20-16(13)12-5-4-8-15(9-12)22(23)24/h1-10H,11H2,(H3,18,19)
InChIKeyRKRBILSXWPKFNX-UHFFFAOYSA-N
XLogP3.57
TPSA110.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate
CID 2322038
(E)-2-cyano-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
CID 2393033
2-[3-(3,4-dichlorophenyl)-1-(3-nitrophenyl)pyrazol-4-yl]acetamide
CID 11132930
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)thiourea
CID 2208456
ethyl (Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2175221
N-(3-carbamoyl-4-fluorophenyl)-3-(3-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 167974587
4-(fluoromethyl)-3-(4-nitrophenyl)-1-phenylpyrazole
CID 122229636
[2-(3-nitrophenyl)-2-oxoethyl] carbamimidothioate
CID 45049306
(Z)-3-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-phenylprop-2-enamide
CID 2423683
dibenzyl 2,6-dimethyl-4-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 4125376
5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-3-[4-[[5-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]butylsulfanyl]-1H-1,2,4-triazole
CID 156600249
3-[3-(3-aminophenyl)-1-phenylpyrazol-4-yl]propanoate
CID 2377175

Frequently Asked Questions

What is the IUPAC name of [3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate?
The IUPAC name of [3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate (CID 2902690) is [3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate.
What is the SMILES notation for [3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate?
The canonical SMILES for [3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate is [H]/N=C(\N)SCc1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate?
The InChIKey is RKRBILSXWPKFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S/c18-17(19)25-11-13-10-21(14-6-2-1-3-7-14)20-16(13)12-5-4-8-15(9-12)22(23)24/h1-10H,11H2,(H3,18,19).
What are the key properties of [3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate?
[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate has a molecular weight of 353.41 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methyl carbamimidothioate is sourced from PubChem (CID 2902690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).