(4S)-4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C15H12ClN5OS — CID 136669572

IUPAC(4S)-4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESO=C1CS[C@@H](c2cn[nH]c2-c2ccc(Cl)cc2)c2cn[nH]c2N1
InChIInChI=1S/C15H12ClN5OS/c16-9-3-1-8(2-4-9)13-10(5-17-20-13)14-11-6-18-21-15(11)19-12(22)7-23-14/h1-6,14H,7H2,(H,17,20)(H2,18,19,21,22)/t14-/m0/s1
InChIKeyAJRBBASKSOTCES-AWEZNQCLSA-N
MW345.82 g/mol
LogP3.23
Rot. Bonds2

About (4S)-4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

(4S)-4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136669572) has the molecular formula C15H12ClN5OS and a molecular weight of 345.82 g/mol. Its IUPAC name is (4S)-4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S)-4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136669572
Molecular FormulaC15H12ClN5OS
Molecular Weight345.82 g/mol
Exact Mass345.05
IUPAC Name(4S)-4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESO=C1CS[C@@H](c2cn[nH]c2-c2ccc(Cl)cc2)c2cn[nH]c2N1
InChIInChI=1S/C15H12ClN5OS/c16-9-3-1-8(2-4-9)13-10(5-17-20-13)14-11-6-18-21-15(11)19-12(22)7-23-14/h1-6,14H,7H2,(H,17,20)(H2,18,19,21,22)/t14-/m0/s1
InChIKeyAJRBBASKSOTCES-AWEZNQCLSA-N
XLogP3.23
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.82
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S)-4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136669572) is (4S)-4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S)-4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S)-4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is O=C1CS[C@@H](c2cn[nH]c2-c2ccc(Cl)cc2)c2cn[nH]c2N1.
What is the InChIKey of (4S)-4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is AJRBBASKSOTCES-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H12ClN5OS/c16-9-3-1-8(2-4-9)13-10(5-17-20-13)14-11-6-18-21-15(11)19-12(22)7-23-14/h1-6,14H,7H2,(H,17,20)(H2,18,19,21,22)/t14-/m0/s1.
What are the key properties of (4S)-4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
(4S)-4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 345.82 g/mol, XLogP of 3.23, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136669572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).