1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone

C14H19N7O5S — CID 19531348

IUPAC1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
SMILESCc1c(S(=O)(=O)N2CCN(C(=O)Cn3cc([N+](=O)[O-])cn3)CC2)cnn1C
InChIInChI=1S/C14H19N7O5S/c1-11-13(8-15-17(11)2)27(25,26)20-5-3-18(4-6-20)14(22)10-19-9-12(7-16-19)21(23)24/h7-9H,3-6,10H2,1-2H3
InChIKeyFCPICTPPCPVTRD-UHFFFAOYSA-N
MW397.42 g/mol
LogP-0.63
Rot. Bonds5

About 1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone

1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone (PubChem CID 19531348) has the molecular formula C14H19N7O5S and a molecular weight of 397.42 g/mol. Its IUPAC name is 1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
PubChem CID19531348
Molecular FormulaC14H19N7O5S
Molecular Weight397.42 g/mol
Exact Mass397.12
IUPAC Name1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
SMILESCc1c(S(=O)(=O)N2CCN(C(=O)Cn3cc([N+](=O)[O-])cn3)CC2)cnn1C
InChIInChI=1S/C14H19N7O5S/c1-11-13(8-15-17(11)2)27(25,26)20-5-3-18(4-6-20)14(22)10-19-9-12(7-16-19)21(23)24/h7-9H,3-6,10H2,1-2H3
InChIKeyFCPICTPPCPVTRD-UHFFFAOYSA-N
XLogP-0.63
TPSA136.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 19527683
1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 17383712
(1,3-dimethyl-4-nitropyrazol-5-yl)-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 19479040
1,4-bis[(1,5-dimethylpyrazol-4-yl)sulfonyl]piperazine
CID 19582904
1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
CID 19536121
2-[1-[2-(4-nitropyrazol-1-yl)acetyl]piperidin-4-yl]acetic acid
CID 78979809
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 106672071
1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one
CID 19540353
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 700883
1-[2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitropyridin-2-one
CID 55402210
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 115775334
1-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 19531329

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone (CID 19531348) is 1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone is Cc1c(S(=O)(=O)N2CCN(C(=O)Cn3cc([N+](=O)[O-])cn3)CC2)cnn1C.
What is the InChIKey of 1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone?
The InChIKey is FCPICTPPCPVTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7O5S/c1-11-13(8-15-17(11)2)27(25,26)20-5-3-18(4-6-20)14(22)10-19-9-12(7-16-19)21(23)24/h7-9H,3-6,10H2,1-2H3.
What are the key properties of 1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone?
1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone has a molecular weight of 397.42 g/mol, XLogP of -0.63, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 19531348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).