1-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide

C21H16ClF2N3O2S — CID 70922555

IUPAC1-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)c3cc(Cc4cc(F)cc(Cl)c4)sc23)c(CO)c1C(N)=O
InChIInChI=1S/C21H16ClF2N3O2S/c1-10-19(21(25)29)18(9-28)27(26-10)17-3-2-16(24)15-8-14(30-20(15)17)6-11-4-12(22)7-13(23)5-11/h2-5,7-8,28H,6,9H2,1H3,(H2,25,29)
InChIKeyCXSIUGSWDHKYAP-UHFFFAOYSA-N
MW447.89 g/mol
LogP4.51
Rot. Bonds5

About 1-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide

1-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide (PubChem CID 70922555) has the molecular formula C21H16ClF2N3O2S and a molecular weight of 447.89 g/mol. Its IUPAC name is 1-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide
PubChem CID70922555
Molecular FormulaC21H16ClF2N3O2S
Molecular Weight447.89 g/mol
Exact Mass447.06
IUPAC Name1-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)c3cc(Cc4cc(F)cc(Cl)c4)sc23)c(CO)c1C(N)=O
InChIInChI=1S/C21H16ClF2N3O2S/c1-10-19(21(25)29)18(9-28)27(26-10)17-3-2-16(24)15-8-14(30-20(15)17)6-11-4-12(22)7-13(23)5-11/h2-5,7-8,28H,6,9H2,1H3,(H2,25,29)
InChIKeyCXSIUGSWDHKYAP-UHFFFAOYSA-N
XLogP4.51
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide?
The IUPAC name of 1-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide (CID 70922555) is 1-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide is Cc1nn(-c2ccc(F)c3cc(Cc4cc(F)cc(Cl)c4)sc23)c(CO)c1C(N)=O.
What is the InChIKey of 1-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide?
The InChIKey is CXSIUGSWDHKYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N3O2S/c1-10-19(21(25)29)18(9-28)27(26-10)17-3-2-16(24)15-8-14(30-20(15)17)6-11-4-12(22)7-13(23)5-11/h2-5,7-8,28H,6,9H2,1H3,(H2,25,29).
What are the key properties of 1-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide?
1-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide has a molecular weight of 447.89 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chloro-5-fluorophenyl)methyl]-4-fluoro-1-benzothiophen-7-yl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 70922555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).