9-[1-(difluoromethyl)pyrazol-4-yl]-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine

C21H14F4N6 — CID 171630135

IUPAC9-[1-(difluoromethyl)pyrazol-4-yl]-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine
SMILESCc1[nH]nc2c1N=C(c1c(F)cccc1F)Nc1ccc(-c3cnn(C(F)F)c3)cc1-2
InChIInChI=1S/C21H14F4N6/c1-10-18-19(30-29-10)13-7-11(12-8-26-31(9-12)21(24)25)5-6-16(13)27-20(28-18)17-14(22)3-2-4-15(17)23/h2-9,21H,1H3,(H,27,28)(H,29,30)
InChIKeySJSHXEUKNQNRFM-UHFFFAOYSA-N
MW426.38 g/mol
LogP5.43
Rot. Bonds3

About 9-[1-(difluoromethyl)pyrazol-4-yl]-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine

9-[1-(difluoromethyl)pyrazol-4-yl]-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine (PubChem CID 171630135) has the molecular formula C21H14F4N6 and a molecular weight of 426.38 g/mol. Its IUPAC name is 9-[1-(difluoromethyl)pyrazol-4-yl]-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine.

Molecular Properties

Compound Name9-[1-(difluoromethyl)pyrazol-4-yl]-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine
PubChem CID171630135
Molecular FormulaC21H14F4N6
Molecular Weight426.38 g/mol
Exact Mass426.12
IUPAC Name9-[1-(difluoromethyl)pyrazol-4-yl]-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine
SMILESCc1[nH]nc2c1N=C(c1c(F)cccc1F)Nc1ccc(-c3cnn(C(F)F)c3)cc1-2
InChIInChI=1S/C21H14F4N6/c1-10-18-19(30-29-10)13-7-11(12-8-26-31(9-12)21(24)25)5-6-16(13)27-20(28-18)17-14(22)3-2-4-15(17)23/h2-9,21H,1H3,(H,27,28)(H,29,30)
InChIKeySJSHXEUKNQNRFM-UHFFFAOYSA-N
XLogP5.43
TPSA70.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.38
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[1-(difluoromethyl)pyrazol-4-yl]-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine?
The IUPAC name of 9-[1-(difluoromethyl)pyrazol-4-yl]-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine (CID 171630135) is 9-[1-(difluoromethyl)pyrazol-4-yl]-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine.
What is the SMILES notation for 9-[1-(difluoromethyl)pyrazol-4-yl]-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine?
The canonical SMILES for 9-[1-(difluoromethyl)pyrazol-4-yl]-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine is Cc1[nH]nc2c1N=C(c1c(F)cccc1F)Nc1ccc(-c3cnn(C(F)F)c3)cc1-2.
What is the InChIKey of 9-[1-(difluoromethyl)pyrazol-4-yl]-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine?
The InChIKey is SJSHXEUKNQNRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N6/c1-10-18-19(30-29-10)13-7-11(12-8-26-31(9-12)21(24)25)5-6-16(13)27-20(28-18)17-14(22)3-2-4-15(17)23/h2-9,21H,1H3,(H,27,28)(H,29,30).
What are the key properties of 9-[1-(difluoromethyl)pyrazol-4-yl]-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine?
9-[1-(difluoromethyl)pyrazol-4-yl]-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine has a molecular weight of 426.38 g/mol, XLogP of 5.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(difluoromethyl)pyrazol-4-yl]-5-(2,6-difluorophenyl)-3-methyl-2,6-dihydropyrazolo[4,3-d][1,3]benzodiazepine is sourced from PubChem (CID 171630135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).