N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide

C17H13N5O5S — CID 19479569

IUPACN-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESCc1ccc(Sc2cc(NC(=O)c3[nH]ncc3[N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H13N5O5S/c1-10-2-4-13(5-3-10)28-14-7-11(6-12(8-14)21(24)25)19-17(23)16-15(22(26)27)9-18-20-16/h2-9H,1H3,(H,18,20)(H,19,23)
InChIKeyGROGTHMIENFXMV-UHFFFAOYSA-N
MW399.39 g/mol
LogP3.94
Rot. Bonds6

About N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide

N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide (PubChem CID 19479569) has the molecular formula C17H13N5O5S and a molecular weight of 399.39 g/mol. Its IUPAC name is N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide
PubChem CID19479569
Molecular FormulaC17H13N5O5S
Molecular Weight399.39 g/mol
Exact Mass399.06
IUPAC NameN-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESCc1ccc(Sc2cc(NC(=O)c3[nH]ncc3[N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H13N5O5S/c1-10-2-4-13(5-3-10)28-14-7-11(6-12(8-14)21(24)25)19-17(23)16-15(22(26)27)9-18-20-16/h2-9H,1H3,(H,18,20)(H,19,23)
InChIKeyGROGTHMIENFXMV-UHFFFAOYSA-N
XLogP3.94
TPSA144.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[3-(2-methylphenoxy)-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19479609
4-bromo-1,3-dimethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-5-carboxamide
CID 19480410
N-(2-amino-4-methylphenyl)-4-nitro-1H-pyrazole-5-carboxamide
CID 20784983
4-bromo-1-ethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide
CID 19267342
N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19400019
N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19446358
N-[3-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 4304599
2-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide
CID 19520626
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide
CID 19528513
2-[2-[3-(4-methylphenyl)sulfanyl-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485469
3-(4-bromopyrazol-1-yl)-2-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide
CID 19564658
N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19579486

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide (CID 19479569) is N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide is Cc1ccc(Sc2cc(NC(=O)c3[nH]ncc3[N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide?
The InChIKey is GROGTHMIENFXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O5S/c1-10-2-4-13(5-3-10)28-14-7-11(6-12(8-14)21(24)25)19-17(23)16-15(22(26)27)9-18-20-16/h2-9H,1H3,(H,18,20)(H,19,23).
What are the key properties of N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide?
N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide has a molecular weight of 399.39 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19479569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).