N-[[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenyl]methylidene]hydroxylamine

C12H8Cl2F3N3O2 — CID 139754448

IUPACN-[[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenyl]methylidene]hydroxylamine
SMILESCn1nc(-c2cc(C=NO)c(Cl)cc2F)c(Cl)c1OC(F)F
InChIInChI=1S/C12H8Cl2F3N3O2/c1-20-11(22-12(16)17)9(14)10(19-20)6-2-5(4-18-21)7(13)3-8(6)15/h2-4,12,21H,1H3
InChIKeyKDIUODZKVSMKDN-UHFFFAOYSA-N
MW354.12 g/mol
LogP3.94
Rot. Bonds4

About N-[[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenyl]methylidene]hydroxylamine

N-[[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenyl]methylidene]hydroxylamine (PubChem CID 139754448) has the molecular formula C12H8Cl2F3N3O2 and a molecular weight of 354.12 g/mol. Its IUPAC name is N-[[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenyl]methylidene]hydroxylamine.

Molecular Properties

Compound NameN-[[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenyl]methylidene]hydroxylamine
PubChem CID139754448
Molecular FormulaC12H8Cl2F3N3O2
Molecular Weight354.12 g/mol
Exact Mass352.99
IUPAC NameN-[[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenyl]methylidene]hydroxylamine
SMILESCn1nc(-c2cc(C=NO)c(Cl)cc2F)c(Cl)c1OC(F)F
InChIInChI=1S/C12H8Cl2F3N3O2/c1-20-11(22-12(16)17)9(14)10(19-20)6-2-5(4-18-21)7(13)3-8(6)15/h2-4,12,21H,1H3
InChIKeyKDIUODZKVSMKDN-UHFFFAOYSA-N
XLogP3.94
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-[4-chloro-5-(2-chloroethenyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole
CID 173324438
2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzaldehyde
CID 15672172
4-chloro-3-(4-chloro-2-fluoro-5-prop-2-enoxyphenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 15672198
2-chloro-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate
CID 152757147
3-chloro-4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenol
CID 137317051
4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methylsulfanylbenzonitrile
CID 54428190
(E)-4-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-3-methoxybut-2-enoic acid
CID 68933465
2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoyl chloride
CID 15346389
1-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]-N-ethoxymethanimine
CID 72747640
4-chloro-7-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-1,3-benzoxazole
CID 22491739
3-(5-azido-4-chloro-2-fluorophenyl)-4-bromo-5-(difluoromethoxy)-1-methylpyrazole
CID 11069323
ethyl 2-cyano-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate
CID 57065413

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenyl]methylidene]hydroxylamine?
The IUPAC name of N-[[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenyl]methylidene]hydroxylamine (CID 139754448) is N-[[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenyl]methylidene]hydroxylamine.
What is the SMILES notation for N-[[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenyl]methylidene]hydroxylamine?
The canonical SMILES for N-[[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenyl]methylidene]hydroxylamine is Cn1nc(-c2cc(C=NO)c(Cl)cc2F)c(Cl)c1OC(F)F.
What is the InChIKey of N-[[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenyl]methylidene]hydroxylamine?
The InChIKey is KDIUODZKVSMKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F3N3O2/c1-20-11(22-12(16)17)9(14)10(19-20)6-2-5(4-18-21)7(13)3-8(6)15/h2-4,12,21H,1H3.
What are the key properties of N-[[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenyl]methylidene]hydroxylamine?
N-[[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenyl]methylidene]hydroxylamine has a molecular weight of 354.12 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenyl]methylidene]hydroxylamine is sourced from PubChem (CID 139754448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).