CID 134801744

C22H22N4O3S2 — CID 134801744

IUPAC—
SMILESCc1nn(-c2ccccc2)c2c1C(C1CC1)N(C1CN([S+](=O)([O-])c3cccs3)C1)C2=O
InChIInChI=1S/C22H22N4O3S2/c1-14-19-20(15-9-10-15)25(17-12-24(13-17)31(28,29)18-8-5-11-30-18)22(27)21(19)26(23-14)16-6-3-2-4-7-16/h2-8,11,15,17,20H,9-10,12-13H2,1H3
InChIKeyBLJDUZZKRKHAIZ-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.44
Rot. Bonds5

About CID 134801744

CID 134801744 (PubChem CID 134801744) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol.

Molecular Properties

Compound NameCID 134801744
PubChem CID134801744
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC Name—
SMILESCc1nn(-c2ccccc2)c2c1C(C1CC1)N(C1CN([S+](=O)([O-])c3cccs3)C1)C2=O
InChIInChI=1S/C22H22N4O3S2/c1-14-19-20(15-9-10-15)25(17-12-24(13-17)31(28,29)18-8-5-11-30-18)22(27)21(19)26(23-14)16-6-3-2-4-7-16/h2-8,11,15,17,20H,9-10,12-13H2,1H3
InChIKeyBLJDUZZKRKHAIZ-UHFFFAOYSA-N
XLogP3.44
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

4-cyclopropyl-3-methyl-1-phenyl-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 134801245
4-cyclopropyl-3-methyl-1-phenyl-5-[1-(pyridine-4-carbonyl)azetidin-3-yl]-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 134801487
CID 134801572
CID 134801572
CID 134801399
CID 134801399
5-[1-(4-chlorobenzoyl)azetidin-3-yl]-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 134801102
N-cyclopentyl-3-(4-cyclopropyl-3-methyl-6-oxo-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-5-yl)azetidine-1-carboxamide
CID 134803232
5-(1-benzoylpiperidin-3-yl)-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 134800702
N-cyclopentyl-3-(4-cyclopropyl-3-methyl-6-oxo-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-5-yl)pyrrolidine-1-carboxamide
CID 134802811
5-[1-[(6-chloro-3-pyridinyl)methyl]piperidin-4-yl]-4-cyclopropyl-3-methyl-1-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 134803830
N,N-dimethyl-3-(3-methyl-6-oxo-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-5-yl)azetidine-1-carboxamide
CID 134802646
5-[1-(2-chlorobenzoyl)azetidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 134803514
5-[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-3-methyl-1-phenyl-4-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 134803369

Frequently Asked Questions

What is the IUPAC name of CID 134801744?
The IUPAC name of CID 134801744 (CID 134801744) is not available.
What is the SMILES notation for CID 134801744?
The canonical SMILES for CID 134801744 is Cc1nn(-c2ccccc2)c2c1C(C1CC1)N(C1CN([S+](=O)([O-])c3cccs3)C1)C2=O.
What is the InChIKey of CID 134801744?
The InChIKey is BLJDUZZKRKHAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-14-19-20(15-9-10-15)25(17-12-24(13-17)31(28,29)18-8-5-11-30-18)22(27)21(19)26(23-14)16-6-3-2-4-7-16/h2-8,11,15,17,20H,9-10,12-13H2,1H3.
What are the key properties of CID 134801744?
CID 134801744 has a molecular weight of 454.58 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134801744 is sourced from PubChem (CID 134801744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).