N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitroaniline

C15H18ClN5O2 — CID 9077428

IUPACN-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitroaniline
SMILESCCCCn1nc(C)c(/C=N\Nc2cccc([N+](=O)[O-])c2)c1Cl
InChIInChI=1S/C15H18ClN5O2/c1-3-4-8-20-15(16)14(11(2)19-20)10-17-18-12-6-5-7-13(9-12)21(22)23/h5-7,9-10,18H,3-4,8H2,1-2H3/b17-10-
InChIKeyNWBYGXNGRKDGCX-YVLHZVERSA-N
MW335.80 g/mol
LogP4.00
Rot. Bonds7

About N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitroaniline

N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitroaniline (PubChem CID 9077428) has the molecular formula C15H18ClN5O2 and a molecular weight of 335.80 g/mol. Its IUPAC name is N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitroaniline.

Molecular Properties

Compound NameN-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitroaniline
PubChem CID9077428
Molecular FormulaC15H18ClN5O2
Molecular Weight335.80 g/mol
Exact Mass335.11
IUPAC NameN-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitroaniline
SMILESCCCCn1nc(C)c(/C=N\Nc2cccc([N+](=O)[O-])c2)c1Cl
InChIInChI=1S/C15H18ClN5O2/c1-3-4-8-20-15(16)14(11(2)19-20)10-17-18-12-6-5-7-13(9-12)21(22)23/h5-7,9-10,18H,3-4,8H2,1-2H3/b17-10-
InChIKeyNWBYGXNGRKDGCX-YVLHZVERSA-N
XLogP4.00
TPSA85.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.80
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-nitroaniline
CID 3918515
N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
CID 5151953
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4-nitroanilino)ethyl]prop-2-enamide
CID 27166685
3-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]aniline
CID 3634542
N,N-diethyl-5-[(Z)-[(3-nitrophenyl)hydrazinylidene]methyl]-1,3-thiazol-2-amine
CID 9077230
N-(2-chloroethylideneamino)-3-nitroaniline
CID 110842338
N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]pyridine-2-carboxamide
CID 9015692
N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
CID 3920940
N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-nitroaniline
CID 9143233
N-[(Z)-2-ethylbutylideneamino]-3-nitroaniline
CID 9077557
N-[(E)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-(3-fluorophenoxy)acetamide
CID 166435192
N-[(2-methylphenyl)methylideneamino]-3-nitroaniline
CID 4617596

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitroaniline?
The IUPAC name of N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitroaniline (CID 9077428) is N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitroaniline.
What is the SMILES notation for N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitroaniline?
The canonical SMILES for N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitroaniline is CCCCn1nc(C)c(/C=N\Nc2cccc([N+](=O)[O-])c2)c1Cl.
What is the InChIKey of N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitroaniline?
The InChIKey is NWBYGXNGRKDGCX-YVLHZVERSA-N. The full InChI is InChI=1S/C15H18ClN5O2/c1-3-4-8-20-15(16)14(11(2)19-20)10-17-18-12-6-5-7-13(9-12)21(22)23/h5-7,9-10,18H,3-4,8H2,1-2H3/b17-10-.
What are the key properties of N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitroaniline?
N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitroaniline has a molecular weight of 335.80 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-nitroaniline is sourced from PubChem (CID 9077428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).