1-methyl-4-nitro-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]pyrazole-3-carboxamide

C15H15N5O4S — CID 5434339

IUPAC1-methyl-4-nitro-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]pyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)N/N=C\c2cccc(OC3CSC3)c2)n1
InChIInChI=1S/C15H15N5O4S/c1-19-7-13(20(22)23)14(18-19)15(21)17-16-6-10-3-2-4-11(5-10)24-12-8-25-9-12/h2-7,12H,8-9H2,1H3,(H,17,21)/b16-6-
InChIKeyCTGQQUJQWINFFA-SOFYXZRVSA-N
MW361.38 g/mol
LogP1.59
Rot. Bonds6

About 1-methyl-4-nitro-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]pyrazole-3-carboxamide

1-methyl-4-nitro-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]pyrazole-3-carboxamide (PubChem CID 5434339) has the molecular formula C15H15N5O4S and a molecular weight of 361.38 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-4-nitro-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]pyrazole-3-carboxamide
PubChem CID5434339
Molecular FormulaC15H15N5O4S
Molecular Weight361.38 g/mol
Exact Mass361.08
IUPAC Name1-methyl-4-nitro-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]pyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)N/N=C\c2cccc(OC3CSC3)c2)n1
InChIInChI=1S/C15H15N5O4S/c1-19-7-13(20(22)23)14(18-19)15(21)17-16-6-10-3-2-4-11(5-10)24-12-8-25-9-12/h2-7,12H,8-9H2,1H3,(H,17,21)/b16-6-
InChIKeyCTGQQUJQWINFFA-SOFYXZRVSA-N
XLogP1.59
TPSA111.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.59
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

N-[(3-methoxyphenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
CID 910159
N-[(E)-[3-(thietan-3-yloxy)phenyl]methylideneamino]pyridine-4-carboxamide
CID 73254540
1-methyl-4-nitro-N-[(E)-pyridin-4-ylmethylideneamino]pyrazole-3-carboxamide
CID 6873023
1-methyl-4-nitro-N-(pyridin-4-ylmethylideneamino)pyrazole-3-carboxamide
CID 903030
4-bromo-1-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 5499600
N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
CID 4163851
2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]acetamide
CID 5403100
3-methyl-N-[(E)-[4-(thietan-3-yloxy)phenyl]methylideneamino]benzamide
CID 5341360
N-[(Z)-(3-methoxyphenyl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 6082995
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
CID 6884361
1-[(3-bromophenyl)methyl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-nitropyrazole-3-carboxamide
CID 135688853
N-[(3-methoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 931984

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-4-nitro-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]pyrazole-3-carboxamide (CID 5434339) is 1-methyl-4-nitro-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-4-nitro-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-4-nitro-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]pyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=O)N/N=C\c2cccc(OC3CSC3)c2)n1.
What is the InChIKey of 1-methyl-4-nitro-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]pyrazole-3-carboxamide?
The InChIKey is CTGQQUJQWINFFA-SOFYXZRVSA-N. The full InChI is InChI=1S/C15H15N5O4S/c1-19-7-13(20(22)23)14(18-19)15(21)17-16-6-10-3-2-4-11(5-10)24-12-8-25-9-12/h2-7,12H,8-9H2,1H3,(H,17,21)/b16-6-.
What are the key properties of 1-methyl-4-nitro-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]pyrazole-3-carboxamide?
1-methyl-4-nitro-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]pyrazole-3-carboxamide has a molecular weight of 361.38 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 5434339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).