[1-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate

C19H16Cl2N2O4 — CID 69142055

IUPAC[1-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate
SMILESCc1cc(OC(=O)O)nn1Cc1ccccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H16Cl2N2O4/c1-12-8-18(27-19(24)25)22-23(12)10-13-4-2-3-5-17(13)26-11-14-6-7-15(20)9-16(14)21/h2-9H,10-11H2,1H3,(H,24,25)
InChIKeyNGSWTUWRMVKOSW-UHFFFAOYSA-N
MW407.25 g/mol
LogP5.18
Rot. Bonds6

About [1-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate

[1-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate (PubChem CID 69142055) has the molecular formula C19H16Cl2N2O4 and a molecular weight of 407.25 g/mol. Its IUPAC name is [1-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate
PubChem CID69142055
Molecular FormulaC19H16Cl2N2O4
Molecular Weight407.25 g/mol
Exact Mass406.05
IUPAC Name[1-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate
SMILESCc1cc(OC(=O)O)nn1Cc1ccccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C19H16Cl2N2O4/c1-12-8-18(27-19(24)25)22-23(12)10-13-4-2-3-5-17(13)26-11-14-6-7-15(20)9-16(14)21/h2-9H,10-11H2,1H3,(H,24,25)
InChIKeyNGSWTUWRMVKOSW-UHFFFAOYSA-N
XLogP5.18
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.25
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[[5-fluoro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate
CID 69143642
1-[[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11383800
[5-methyl-1-(pyrimidin-2-ylmethyl)pyrazol-3-yl] hydrogen carbonate
CID 118976137
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2-methylphenoxy)methyl]furan-2-carboxamide
CID 19337267
ethyl 2-amino-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]propanoate
CID 170885305
1-[[2-[(4-chlorophenyl)methoxy]-5-fluorophenyl]methyl]-5-methylpyrazole-3-carboxylic acid
CID 11257347
[1-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]indazol-4-yl] hydrogen carbonate
CID 129069068
4-[(2,4-dichlorophenoxy)methyl]-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19337198
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126118021
1-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-5-methyl-N-oxopyrazole-3-carboxamide
CID 163723525
N-[[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]methoxy]benzamide
CID 140539404
[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-propan-2-ylcarbamic acid
CID 68909012

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate?
The IUPAC name of [1-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate (CID 69142055) is [1-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate?
The canonical SMILES for [1-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate is Cc1cc(OC(=O)O)nn1Cc1ccccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of [1-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate?
The InChIKey is NGSWTUWRMVKOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O4/c1-12-8-18(27-19(24)25)22-23(12)10-13-4-2-3-5-17(13)26-11-14-6-7-15(20)9-16(14)21/h2-9H,10-11H2,1H3,(H,24,25).
What are the key properties of [1-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate?
[1-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate has a molecular weight of 407.25 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-5-methylpyrazol-3-yl] hydrogen carbonate is sourced from PubChem (CID 69142055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).