N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-nitroaniline

C16H19N5O4S — CID 9143233

IUPACN-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-nitroaniline
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1/C=N\Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N5O4S/c1-11-16(9-17-18-13-4-3-5-14(8-13)21(22)23)12(2)20(19-11)15-6-7-26(24,25)10-15/h3-5,8-9,15,18H,6-7,10H2,1-2H3/b17-9-/t15-/m0/s1
InChIKeySVVHSQJPMKHUGN-MBBOSUJBSA-N
MW377.43 g/mol
LogP2.21
Rot. Bonds5

About N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-nitroaniline

N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-nitroaniline (PubChem CID 9143233) has the molecular formula C16H19N5O4S and a molecular weight of 377.43 g/mol. Its IUPAC name is N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-nitroaniline.

Molecular Properties

Compound NameN-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-nitroaniline
PubChem CID9143233
Molecular FormulaC16H19N5O4S
Molecular Weight377.43 g/mol
Exact Mass377.12
IUPAC NameN-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-nitroaniline
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1/C=N\Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N5O4S/c1-11-16(9-17-18-13-4-3-5-14(8-13)21(22)23)12(2)20(19-11)15-6-7-26(24,25)10-15/h3-5,8-9,15,18H,6-7,10H2,1-2H3/b17-9-/t15-/m0/s1
InChIKeySVVHSQJPMKHUGN-MBBOSUJBSA-N
XLogP2.21
TPSA119.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-chloro-N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]aniline
CID 9143213
N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-fluoroaniline
CID 9143080
N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-fluoroaniline
CID 9143083
3-chloro-N-[(Z)-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]aniline
CID 9076548
N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4,8-dimethylquinolin-2-amine
CID 9154439
N-[(E)-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(trifluoromethyl)aniline
CID 55364171
3,5-dichloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]pyridin-2-amine
CID 9150319
3-chloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]benzamide
CID 9148640
N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 51599562
4-chloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]benzamide
CID 9142909
N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide
CID 9142879
1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 9145799

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-nitroaniline?
The IUPAC name of N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-nitroaniline (CID 9143233) is N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-nitroaniline.
What is the SMILES notation for N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-nitroaniline?
The canonical SMILES for N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-nitroaniline is Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1/C=N\Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-nitroaniline?
The InChIKey is SVVHSQJPMKHUGN-MBBOSUJBSA-N. The full InChI is InChI=1S/C16H19N5O4S/c1-11-16(9-17-18-13-4-3-5-14(8-13)21(22)23)12(2)20(19-11)15-6-7-26(24,25)10-15/h3-5,8-9,15,18H,6-7,10H2,1-2H3/b17-9-/t15-/m0/s1.
What are the key properties of N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-nitroaniline?
N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-nitroaniline has a molecular weight of 377.43 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-nitroaniline is sourced from PubChem (CID 9143233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).