methyl 6-[[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]amino]hexanoate

C17H20ClN3O3 — CID 29493001

IUPACmethyl 6-[[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1cn[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN3O3/c1-24-15(22)5-3-2-4-10-19-17(23)14-11-20-21-16(14)12-6-8-13(18)9-7-12/h6-9,11H,2-5,10H2,1H3,(H,19,23)(H,20,21)
InChIKeySESIAOXMKACPAV-UHFFFAOYSA-N
MW349.82 g/mol
LogP3.19
Rot. Bonds8

About methyl 6-[[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]amino]hexanoate

methyl 6-[[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]amino]hexanoate (PubChem CID 29493001) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is methyl 6-[[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]amino]hexanoate
PubChem CID29493001
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Namemethyl 6-[[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)c1cn[nH]c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN3O3/c1-24-15(22)5-3-2-4-10-19-17(23)14-11-20-21-16(14)12-6-8-13(18)9-7-12/h6-9,11H,2-5,10H2,1H3,(H,19,23)(H,20,21)
InChIKeySESIAOXMKACPAV-UHFFFAOYSA-N
XLogP3.19
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-[[5-(4-methoxyphenyl)-1H-pyrazole-4-carbonyl]amino]heptanoic acid
CID 119227287
5-(4-chlorophenyl)-N-(3-propan-2-yloxypropyl)-1H-pyrazole-4-carboxamide
CID 30544747
5-(4-chlorophenyl)-N-(4-phenoxybutyl)-1H-pyrazole-4-carboxamide
CID 16599389
methyl 3-[(5-phenyl-1H-pyrazole-4-carbonyl)amino]propanoate
CID 60712516
5-(4-chlorophenyl)-N-[(3-methoxycyclobutyl)methyl]-1H-pyrazole-4-carboxamide
CID 166247364
N-(3-aminopropyl)-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide;hydrochloride
CID 119405997
N-[4-(4-chloroanilino)-4-oxobutyl]-5-phenyl-1H-pyrazole-4-carboxamide
CID 55944958
methyl 6-[(4-chloropyridine-3-carbonyl)amino]hexanoate
CID 103871236
5-(4-chlorophenyl)-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
CID 18136016
N-(3-amino-3-oxopropyl)-5-(4-fluorophenyl)-1H-pyrazole-4-carboxamide;chlorobenzene
CID 171540373
N-[(4-chlorophenyl)methyl]-5-(4-ethylphenyl)-1H-pyrazole-4-carboxamide
CID 71824412
N-[4-(4-fluorophenoxy)butyl]-5-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 78834599

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]amino]hexanoate?
The IUPAC name of methyl 6-[[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]amino]hexanoate (CID 29493001) is methyl 6-[[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]amino]hexanoate is COC(=O)CCCCCNC(=O)c1cn[nH]c1-c1ccc(Cl)cc1.
What is the InChIKey of methyl 6-[[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]amino]hexanoate?
The InChIKey is SESIAOXMKACPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-24-15(22)5-3-2-4-10-19-17(23)14-11-20-21-16(14)12-6-8-13(18)9-7-12/h6-9,11H,2-5,10H2,1H3,(H,19,23)(H,20,21).
What are the key properties of methyl 6-[[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]amino]hexanoate?
methyl 6-[[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]amino]hexanoate has a molecular weight of 349.82 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[5-(4-chlorophenyl)-1H-pyrazole-4-carbonyl]amino]hexanoate is sourced from PubChem (CID 29493001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).