[1-[(5-chloro-2-methoxyphenyl)methyl]pyrazol-3-yl]-(2,6-difluoroanilino)methanol

C18H16ClF2N3O2 — CID 90912270

IUPAC[1-[(5-chloro-2-methoxyphenyl)methyl]pyrazol-3-yl]-(2,6-difluoroanilino)methanol
SMILESCOc1ccc(Cl)cc1Cn1ccc(C(O)Nc2c(F)cccc2F)n1
InChIInChI=1S/C18H16ClF2N3O2/c1-26-16-6-5-12(19)9-11(16)10-24-8-7-15(23-24)18(25)22-17-13(20)3-2-4-14(17)21/h2-9,18,22,25H,10H2,1H3
InChIKeyCEQZHOYBZVMLJM-UHFFFAOYSA-N
MW379.79 g/mol
LogP3.97
Rot. Bonds6

About [1-[(5-chloro-2-methoxyphenyl)methyl]pyrazol-3-yl]-(2,6-difluoroanilino)methanol

[1-[(5-chloro-2-methoxyphenyl)methyl]pyrazol-3-yl]-(2,6-difluoroanilino)methanol (PubChem CID 90912270) has the molecular formula C18H16ClF2N3O2 and a molecular weight of 379.79 g/mol. Its IUPAC name is [1-[(5-chloro-2-methoxyphenyl)methyl]pyrazol-3-yl]-(2,6-difluoroanilino)methanol.

Molecular Properties

Compound Name[1-[(5-chloro-2-methoxyphenyl)methyl]pyrazol-3-yl]-(2,6-difluoroanilino)methanol
PubChem CID90912270
Molecular FormulaC18H16ClF2N3O2
Molecular Weight379.79 g/mol
Exact Mass379.09
IUPAC Name[1-[(5-chloro-2-methoxyphenyl)methyl]pyrazol-3-yl]-(2,6-difluoroanilino)methanol
SMILESCOc1ccc(Cl)cc1Cn1ccc(C(O)Nc2c(F)cccc2F)n1
InChIInChI=1S/C18H16ClF2N3O2/c1-26-16-6-5-12(19)9-11(16)10-24-8-7-15(23-24)18(25)22-17-13(20)3-2-4-14(17)21/h2-9,18,22,25H,10H2,1H3
InChIKeyCEQZHOYBZVMLJM-UHFFFAOYSA-N
XLogP3.97
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.79
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

US11312688, Example 435
CID 66665221
1-(Tert-butylamino)-3-[4-chloro-2-(1-pyrazol-1-ylethenyl)phenoxy]propan-2-ol
CID 3069770
1-[4-Chloro-2-(1-pyrazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44270097
US10183913, Example 434
CID 138375380
(1-(3-Chloro-4-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-YL)methanol
CID 3840468
1-({5-Chloro-2-[(2-methylpropyl)oxy]phenyl}methyl)-N-(2,6-difluorophenyl)-1H-pyrazole-3-carboxamide
CID 49763688
1-({5-Chloro-2-[(3-methylbutyl)oxy]phenyl}methyl)-N-(2,6-difluorophenyl)-1H-pyrazole-3-carboxamide
CID 49763689
1-{[2-(Butyloxy)-5-chlorophenyl]methyl}-N-(2,6-difluorophenyl)-1H-pyrazole-3-carboxamide
CID 49763690
1-{[5-Chloro-2-(propyloxy)phenyl]methyl}-N-(2,6-difluorophenyl)-1H-pyrazole-3-carboxamide
CID 49763807
2-{1-[(5-chloro-2-{[(2,4-difluorophenyl)methyl]oxy}phenyl)methyl]-5-methyl-1H-pyrazol-3-yl}-4,5-dihydro-1,3-oxazole
CID 57875537
1-[(5-Chloro-2-{[(2,4-difluorophenyl)methyl]oxy}phenyl)methyl]-3-(4,5-dihydro-1H-imidazol-2-yl)-5-methyl-1H-pyrazole
CID 57875597
Ethyl 1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboximidate
CID 57875689

Frequently Asked Questions

What is the IUPAC name of [1-[(5-chloro-2-methoxyphenyl)methyl]pyrazol-3-yl]-(2,6-difluoroanilino)methanol?
The IUPAC name of [1-[(5-chloro-2-methoxyphenyl)methyl]pyrazol-3-yl]-(2,6-difluoroanilino)methanol (CID 90912270) is [1-[(5-chloro-2-methoxyphenyl)methyl]pyrazol-3-yl]-(2,6-difluoroanilino)methanol.
What is the SMILES notation for [1-[(5-chloro-2-methoxyphenyl)methyl]pyrazol-3-yl]-(2,6-difluoroanilino)methanol?
The canonical SMILES for [1-[(5-chloro-2-methoxyphenyl)methyl]pyrazol-3-yl]-(2,6-difluoroanilino)methanol is COc1ccc(Cl)cc1Cn1ccc(C(O)Nc2c(F)cccc2F)n1.
What is the InChIKey of [1-[(5-chloro-2-methoxyphenyl)methyl]pyrazol-3-yl]-(2,6-difluoroanilino)methanol?
The InChIKey is CEQZHOYBZVMLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2N3O2/c1-26-16-6-5-12(19)9-11(16)10-24-8-7-15(23-24)18(25)22-17-13(20)3-2-4-14(17)21/h2-9,18,22,25H,10H2,1H3.
What are the key properties of [1-[(5-chloro-2-methoxyphenyl)methyl]pyrazol-3-yl]-(2,6-difluoroanilino)methanol?
[1-[(5-chloro-2-methoxyphenyl)methyl]pyrazol-3-yl]-(2,6-difluoroanilino)methanol has a molecular weight of 379.79 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-chloro-2-methoxyphenyl)methyl]pyrazol-3-yl]-(2,6-difluoroanilino)methanol is sourced from PubChem (CID 90912270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).