N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-1-propan-2-ylpyrazol-4-amine

C17H24N6O4S — CID 133276004

IUPACN-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-1-propan-2-ylpyrazol-4-amine
SMILESCC(C)n1cc(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C17H24N6O4S/c1-13(2)22-12-14(11-18-22)19-16-5-4-15(10-17(16)23(24)25)28(26,27)21-8-6-20(3)7-9-21/h4-5,10-13,19H,6-9H2,1-3H3
InChIKeyJANQGJXNALXVBA-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.05
Rot. Bonds6

About N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-1-propan-2-ylpyrazol-4-amine

N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-1-propan-2-ylpyrazol-4-amine (PubChem CID 133276004) has the molecular formula C17H24N6O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-1-propan-2-ylpyrazol-4-amine.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-1-propan-2-ylpyrazol-4-amine
PubChem CID133276004
Molecular FormulaC17H24N6O4S
Molecular Weight408.48 g/mol
Exact Mass408.16
IUPAC NameN-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-1-propan-2-ylpyrazol-4-amine
SMILESCC(C)n1cc(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C17H24N6O4S/c1-13(2)22-12-14(11-18-22)19-16-5-4-15(10-17(16)23(24)25)28(26,27)21-8-6-20(3)7-9-21/h4-5,10-13,19H,6-9H2,1-3H3
InChIKeyJANQGJXNALXVBA-UHFFFAOYSA-N
XLogP2.05
TPSA113.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 7923078
N-(4-chloro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 62902136
N-(4-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 115606693
2-N,2-N-dimethyl-5-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyridine-2,5-diamine
CID 31258321
N-(3-ethylphenyl)-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9311130
N-(4-chloro-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 66079345
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 133405628
2-methyl-1-[1-[[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroanilino]methyl]cyclopropyl]propan-1-ol
CID 75444502
(2R)-2-N,2-N,4-trimethyl-1-N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pentane-1,2-diamine
CID 25408898
N-[1-(2,4-difluorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 42909458
N-[1-(3-chlorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 42909643
N-(4-bromo-5-fluoro-2-nitrophenyl)-1-propan-2-ylpyrazol-4-amine
CID 66112630

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-1-propan-2-ylpyrazol-4-amine?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-1-propan-2-ylpyrazol-4-amine (CID 133276004) is N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-1-propan-2-ylpyrazol-4-amine.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-1-propan-2-ylpyrazol-4-amine?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-1-propan-2-ylpyrazol-4-amine is CC(C)n1cc(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])cn1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-1-propan-2-ylpyrazol-4-amine?
The InChIKey is JANQGJXNALXVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O4S/c1-13(2)22-12-14(11-18-22)19-16-5-4-15(10-17(16)23(24)25)28(26,27)21-8-6-20(3)7-9-21/h4-5,10-13,19H,6-9H2,1-3H3.
What are the key properties of N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-1-propan-2-ylpyrazol-4-amine?
N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-1-propan-2-ylpyrazol-4-amine has a molecular weight of 408.48 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]-1-propan-2-ylpyrazol-4-amine is sourced from PubChem (CID 133276004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).