N-[(E)-(5-chloro-3-methyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]nonanamide

C17H29ClN4O — CID 6871591

IUPACN-[(E)-(5-chloro-3-methyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]nonanamide
SMILESCCCCCCCCC(=O)N/N=C/c1c(C)nn(C(C)C)c1Cl
InChIInChI=1S/C17H29ClN4O/c1-5-6-7-8-9-10-11-16(23)20-19-12-15-14(4)21-22(13(2)3)17(15)18/h12-13H,5-11H2,1-4H3,(H,20,23)/b19-12+
InChIKeyOCASJZAKEYWBEX-XDHOZWIPSA-N
MW340.90 g/mol
LogP4.63
Rot. Bonds10

About N-[(E)-(5-chloro-3-methyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]nonanamide

N-[(E)-(5-chloro-3-methyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]nonanamide (PubChem CID 6871591) has the molecular formula C17H29ClN4O and a molecular weight of 340.90 g/mol. Its IUPAC name is N-[(E)-(5-chloro-3-methyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]nonanamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-3-methyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]nonanamide
PubChem CID6871591
Molecular FormulaC17H29ClN4O
Molecular Weight340.90 g/mol
Exact Mass340.20
IUPAC NameN-[(E)-(5-chloro-3-methyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]nonanamide
SMILESCCCCCCCCC(=O)N/N=C/c1c(C)nn(C(C)C)c1Cl
InChIInChI=1S/C17H29ClN4O/c1-5-6-7-8-9-10-11-16(23)20-19-12-15-14(4)21-22(13(2)3)17(15)18/h12-13H,5-11H2,1-4H3,(H,20,23)/b19-12+
InChIKeyOCASJZAKEYWBEX-XDHOZWIPSA-N
XLogP4.63
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.90
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2,6-dichlorophenyl)methylideneamino]nonanamide
CID 3711942
N-[(E)-(4-methylphenyl)methylideneamino]octanamide
CID 6042307
N-[(4-chlorophenyl)methylideneamino]hexanamide
CID 4197078
1-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9175819
N-[(E)-pyridin-4-ylmethylideneamino]hexadecanamide
CID 45055038
N-[(E)-benzylideneamino]heptanamide
CID 6083821
N-(benzylideneamino)decanamide
CID 3430585
N-[(5-methylfuran-2-yl)methylideneamino]decanamide
CID 4150457
N-[(2-methylphenyl)methylideneamino]undecanamide
CID 4136077
N-[(E)-(3-chlorophenyl)methylideneamino]octadecanamide
CID 45054960
N-[(3-chlorophenyl)methylideneamino]hexadecanamide
CID 75087758
N-[[1-[(2R)-butan-2-yl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]heptanamide
CID 136915592

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloro-3-methyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]nonanamide?
The IUPAC name of N-[(E)-(5-chloro-3-methyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]nonanamide (CID 6871591) is N-[(E)-(5-chloro-3-methyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]nonanamide.
What is the SMILES notation for N-[(E)-(5-chloro-3-methyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]nonanamide?
The canonical SMILES for N-[(E)-(5-chloro-3-methyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]nonanamide is CCCCCCCCC(=O)N/N=C/c1c(C)nn(C(C)C)c1Cl.
What is the InChIKey of N-[(E)-(5-chloro-3-methyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]nonanamide?
The InChIKey is OCASJZAKEYWBEX-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H29ClN4O/c1-5-6-7-8-9-10-11-16(23)20-19-12-15-14(4)21-22(13(2)3)17(15)18/h12-13H,5-11H2,1-4H3,(H,20,23)/b19-12+.
What are the key properties of N-[(E)-(5-chloro-3-methyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]nonanamide?
N-[(E)-(5-chloro-3-methyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]nonanamide has a molecular weight of 340.90 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-3-methyl-1-propan-2-ylpyrazol-4-yl)methylideneamino]nonanamide is sourced from PubChem (CID 6871591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).