(2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide

C27H35Cl2FN3O4PS — CID 11842639

IUPAC(2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide
SMILESCOP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl.Cc1nn(C)c(F)c1C(=O)Nc1ccccc1C(C)CC(C)C
InChIInChI=1S/C18H24FN3O.C9H11Cl2O3PS/c1-11(2)10-12(3)14-8-6-7-9-15(14)20-18(23)16-13(4)21-22(5)17(16)19;1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3/h6-9,11-12H,10H2,1-5H3,(H,20,23);4-5H,1-3H3
InChIKeyIQFOHXMBAXDOAM-UHFFFAOYSA-N
MW618.54 g/mol
LogP8.47
Rot. Bonds9

About (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide

(2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide (PubChem CID 11842639) has the molecular formula C27H35Cl2FN3O4PS and a molecular weight of 618.54 g/mol. Its IUPAC name is (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name(2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide
PubChem CID11842639
Molecular FormulaC27H35Cl2FN3O4PS
Molecular Weight618.54 g/mol
Exact Mass617.14
IUPAC Name(2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide
SMILESCOP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl.Cc1nn(C)c(F)c1C(=O)Nc1ccccc1C(C)CC(C)C
InChIInChI=1S/C18H24FN3O.C9H11Cl2O3PS/c1-11(2)10-12(3)14-8-6-7-9-15(14)20-18(23)16-13(4)21-22(5)17(16)19;1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3/h6-9,11-12H,10H2,1-5H3,(H,20,23);4-5H,1-3H3
InChIKeyIQFOHXMBAXDOAM-UHFFFAOYSA-N
XLogP8.47
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.54
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-1,3-dimethyl-N-[2-[(2S)-4-methylhexan-2-yl]phenyl]pyrazole-4-carboxamide
CID 142208045
N-[2-(3-chloro-4-methylpentan-2-yl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 23154700
5-fluoro-1-methyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide
CID 141244949
N-[2-(2,4-dichlorophenoxy)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 163527402
5-fluoro-1,3-dimethyl-N-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pyrazole-4-carboxamide
CID 87475107
(5-fluoro-1,3-dimethylpyrazol-4-yl) N-[2-(4,4-dimethylpentan-2-yl)phenyl]carbamate
CID 122453561
ethyl 2-chloro-2-oxoacetate;ethyl 2-[2-(4-methylpentan-2-yl)-N-(1,3,5-trimethylpyrazole-4-carbonyl)anilino]-2-oxoacetate;methane;1,3,5-trimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide
CID 162076126
3-chloro-N-[2-(4-methylpentan-2-yl)phenyl]thiophene-2-carboxamide
CID 86048853
5-chloro-1,3-dimethyl-N-[2-(1-propan-2-ylsulfanylethyl)phenyl]pyrazole-4-carboxamide
CID 59559822
N-[2-(4-chlorophenyl)-3-methylphenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 18718226
2-methyl-N-[2-(4-methylpentan-2-yl)phenyl]-5-(trifluoromethyl)triazole-4-carboxamide
CID 142672745
N-[2-(2-ethynylphenyl)phenyl]-5-fluoro-1,3-dimethylpyrazole-4-carboxamide
CID 174989669

Frequently Asked Questions

What is the IUPAC name of (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide (CID 11842639) is (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide is COP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl.Cc1nn(C)c(F)c1C(=O)Nc1ccccc1C(C)CC(C)C.
What is the InChIKey of (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide?
The InChIKey is IQFOHXMBAXDOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O.C9H11Cl2O3PS/c1-11(2)10-12(3)14-8-6-7-9-15(14)20-18(23)16-13(4)21-22(5)17(16)19;1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3/h6-9,11-12H,10H2,1-5H3,(H,20,23);4-5H,1-3H3.
What are the key properties of (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide?
(2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide has a molecular weight of 618.54 g/mol, XLogP of 8.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichloro-4-methylphenoxy)-dimethoxy-sulfanylidene-λ5-phosphane;5-fluoro-1,3-dimethyl-N-[2-(4-methylpentan-2-yl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 11842639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).