5-(3-chloro-4-fluoro-2-phenylmethoxyphenyl)-4-methyl-3,4-dihydropyrazole-2-carboximidamide

C18H18ClFN4O — CID 171322882

IUPAC5-(3-chloro-4-fluoro-2-phenylmethoxyphenyl)-4-methyl-3,4-dihydropyrazole-2-carboximidamide
SMILES[H]/N=C(\N)N1CC(C)C(c2ccc(F)c(Cl)c2OCc2ccccc2)=N1
InChIInChI=1S/C18H18ClFN4O/c1-11-9-24(18(21)22)23-16(11)13-7-8-14(20)15(19)17(13)25-10-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3,(H3,21,22)
InChIKeyDVGAZXRLHANZJM-UHFFFAOYSA-N
MW360.82 g/mol
LogP3.61
Rot. Bonds4

About 5-(3-chloro-4-fluoro-2-phenylmethoxyphenyl)-4-methyl-3,4-dihydropyrazole-2-carboximidamide

5-(3-chloro-4-fluoro-2-phenylmethoxyphenyl)-4-methyl-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 171322882) has the molecular formula C18H18ClFN4O and a molecular weight of 360.82 g/mol. Its IUPAC name is 5-(3-chloro-4-fluoro-2-phenylmethoxyphenyl)-4-methyl-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

Compound Name5-(3-chloro-4-fluoro-2-phenylmethoxyphenyl)-4-methyl-3,4-dihydropyrazole-2-carboximidamide
PubChem CID171322882
Molecular FormulaC18H18ClFN4O
Molecular Weight360.82 g/mol
Exact Mass360.12
IUPAC Name5-(3-chloro-4-fluoro-2-phenylmethoxyphenyl)-4-methyl-3,4-dihydropyrazole-2-carboximidamide
SMILES[H]/N=C(\N)N1CC(C)C(c2ccc(F)c(Cl)c2OCc2ccccc2)=N1
InChIInChI=1S/C18H18ClFN4O/c1-11-9-24(18(21)22)23-16(11)13-7-8-14(20)15(19)17(13)25-10-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3,(H3,21,22)
InChIKeyDVGAZXRLHANZJM-UHFFFAOYSA-N
XLogP3.61
TPSA74.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[4-fluoro-2,3-bis(phenylmethoxy)phenyl]methyl]-1-methylhydrazine
CID 150673935
3-chloro-2-phenylmethoxypyridine-4-carboximidamide
CID 107060468
methyl 5-chloro-3-fluoro-2-phenylmethoxybenzoate
CID 164895372
1-chloro-4-fluoro-2-phenylmethoxy-3-prop-2-enylbenzene
CID 122657114
benzyl 4,5-diphenyl-3,4-dihydropyrazole-2-carboxylate
CID 46862007
1-(2-chloro-4-ethyl-6-fluoro-5-methyl-3-phenylmethoxyphenyl)pyrrolidine
CID 90813390
3,4-difluoro-2-phenylmethoxyaniline
CID 62532181
3-phenylmethoxypyridazine-4-carboximidamide
CID 80514143
1-fluoro-3,5-dimethyl-2-phenylmethoxybenzene
CID 90166919
(5-chloro-2-phenylmethoxyphenyl)-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 8800152
(5-chloro-2-phenylmethoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 8800157
4-[(3-chlorophenyl)methoxy]-3,5-difluorobenzoic acid
CID 65124850

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluoro-2-phenylmethoxyphenyl)-4-methyl-3,4-dihydropyrazole-2-carboximidamide?
The IUPAC name of 5-(3-chloro-4-fluoro-2-phenylmethoxyphenyl)-4-methyl-3,4-dihydropyrazole-2-carboximidamide (CID 171322882) is 5-(3-chloro-4-fluoro-2-phenylmethoxyphenyl)-4-methyl-3,4-dihydropyrazole-2-carboximidamide.
What is the SMILES notation for 5-(3-chloro-4-fluoro-2-phenylmethoxyphenyl)-4-methyl-3,4-dihydropyrazole-2-carboximidamide?
The canonical SMILES for 5-(3-chloro-4-fluoro-2-phenylmethoxyphenyl)-4-methyl-3,4-dihydropyrazole-2-carboximidamide is [H]/N=C(\N)N1CC(C)C(c2ccc(F)c(Cl)c2OCc2ccccc2)=N1.
What is the InChIKey of 5-(3-chloro-4-fluoro-2-phenylmethoxyphenyl)-4-methyl-3,4-dihydropyrazole-2-carboximidamide?
The InChIKey is DVGAZXRLHANZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O/c1-11-9-24(18(21)22)23-16(11)13-7-8-14(20)15(19)17(13)25-10-12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3,(H3,21,22).
What are the key properties of 5-(3-chloro-4-fluoro-2-phenylmethoxyphenyl)-4-methyl-3,4-dihydropyrazole-2-carboximidamide?
5-(3-chloro-4-fluoro-2-phenylmethoxyphenyl)-4-methyl-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 360.82 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluoro-2-phenylmethoxyphenyl)-4-methyl-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 171322882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).