5-(2-chlorophenyl)-7-fluoro-8-(hydroxymethyl)-3-methyl-10H-pyrazolo[5,4-b][1,4]benzodiazepine-1-carboxamide

C19H15ClFN5O2 — CID 136507395

IUPAC5-(2-chlorophenyl)-7-fluoro-8-(hydroxymethyl)-3-methyl-10H-pyrazolo[5,4-b][1,4]benzodiazepine-1-carboxamide
SMILESCc1nn(C(N)=O)c2c1N=C(c1ccccc1Cl)c1cc(F)c(CO)cc1N2
InChIInChI=1S/C19H15ClFN5O2/c1-9-16-18(26(25-9)19(22)28)23-15-6-10(8-27)14(21)7-12(15)17(24-16)11-4-2-3-5-13(11)20/h2-7,23,27H,8H2,1H3,(H2,22,28)
InChIKeyCHKQYAHYBMHWDE-UHFFFAOYSA-N
MW399.81 g/mol
LogP3.63
Rot. Bonds2

About 5-(2-chlorophenyl)-7-fluoro-8-(hydroxymethyl)-3-methyl-10H-pyrazolo[5,4-b][1,4]benzodiazepine-1-carboxamide

5-(2-chlorophenyl)-7-fluoro-8-(hydroxymethyl)-3-methyl-10H-pyrazolo[5,4-b][1,4]benzodiazepine-1-carboxamide (PubChem CID 136507395) has the molecular formula C19H15ClFN5O2 and a molecular weight of 399.81 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-7-fluoro-8-(hydroxymethyl)-3-methyl-10H-pyrazolo[5,4-b][1,4]benzodiazepine-1-carboxamide.

Molecular Properties

Compound Name5-(2-chlorophenyl)-7-fluoro-8-(hydroxymethyl)-3-methyl-10H-pyrazolo[5,4-b][1,4]benzodiazepine-1-carboxamide
PubChem CID136507395
Molecular FormulaC19H15ClFN5O2
Molecular Weight399.81 g/mol
Exact Mass399.09
IUPAC Name5-(2-chlorophenyl)-7-fluoro-8-(hydroxymethyl)-3-methyl-10H-pyrazolo[5,4-b][1,4]benzodiazepine-1-carboxamide
SMILESCc1nn(C(N)=O)c2c1N=C(c1ccccc1Cl)c1cc(F)c(CO)cc1N2
InChIInChI=1S/C19H15ClFN5O2/c1-9-16-18(26(25-9)19(22)28)23-15-6-10(8-27)14(21)7-12(15)17(24-16)11-4-2-3-5-13(11)20/h2-7,23,27H,8H2,1H3,(H2,22,28)
InChIKeyCHKQYAHYBMHWDE-UHFFFAOYSA-N
XLogP3.63
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-t-Butyl-1-(3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl)-1h-pyrazol-5-yl)-3-(4-chlorophenyl)urea
CID 18449838
[5-(2-Chlorophenyl)-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-8-yl]methanol
CID 136507394
1-(2-Chloro-3-methylphenyl)-3-[3-(2-fluorophenyl)-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]urea
CID 143256797
1-[1-[3-(Hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
CID 162603970
1-(3-tert-Butyl-1-(3-(hydroxymethyl)phenyl)-1H-pyrazol-5-yl)-3-(4-chlorophenyl)urea
CID 21867309
1-(3-Chlorophenyl)-3-[1-[3-(hydroxymethyl)phenyl]-3-phenylpyrazol-5-yl]urea
CID 58011108
1-[3-Tert-butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(3-chlorophenyl)urea
CID 58851420
1-[3-Tert-butyl-1-[3-(1-hydroxypropyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 91200125
1-[3-Butyl-1-[3-(hydroxymethyl)phenyl]pyrazol-5-yl]-3-(2-chloro-3-methylphenyl)urea
CID 143256372

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-7-fluoro-8-(hydroxymethyl)-3-methyl-10H-pyrazolo[5,4-b][1,4]benzodiazepine-1-carboxamide?
The IUPAC name of 5-(2-chlorophenyl)-7-fluoro-8-(hydroxymethyl)-3-methyl-10H-pyrazolo[5,4-b][1,4]benzodiazepine-1-carboxamide (CID 136507395) is 5-(2-chlorophenyl)-7-fluoro-8-(hydroxymethyl)-3-methyl-10H-pyrazolo[5,4-b][1,4]benzodiazepine-1-carboxamide.
What is the SMILES notation for 5-(2-chlorophenyl)-7-fluoro-8-(hydroxymethyl)-3-methyl-10H-pyrazolo[5,4-b][1,4]benzodiazepine-1-carboxamide?
The canonical SMILES for 5-(2-chlorophenyl)-7-fluoro-8-(hydroxymethyl)-3-methyl-10H-pyrazolo[5,4-b][1,4]benzodiazepine-1-carboxamide is Cc1nn(C(N)=O)c2c1N=C(c1ccccc1Cl)c1cc(F)c(CO)cc1N2.
What is the InChIKey of 5-(2-chlorophenyl)-7-fluoro-8-(hydroxymethyl)-3-methyl-10H-pyrazolo[5,4-b][1,4]benzodiazepine-1-carboxamide?
The InChIKey is CHKQYAHYBMHWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5O2/c1-9-16-18(26(25-9)19(22)28)23-15-6-10(8-27)14(21)7-12(15)17(24-16)11-4-2-3-5-13(11)20/h2-7,23,27H,8H2,1H3,(H2,22,28).
What are the key properties of 5-(2-chlorophenyl)-7-fluoro-8-(hydroxymethyl)-3-methyl-10H-pyrazolo[5,4-b][1,4]benzodiazepine-1-carboxamide?
5-(2-chlorophenyl)-7-fluoro-8-(hydroxymethyl)-3-methyl-10H-pyrazolo[5,4-b][1,4]benzodiazepine-1-carboxamide has a molecular weight of 399.81 g/mol, XLogP of 3.63, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-7-fluoro-8-(hydroxymethyl)-3-methyl-10H-pyrazolo[5,4-b][1,4]benzodiazepine-1-carboxamide is sourced from PubChem (CID 136507395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).