CID 142947005

C17H21ClN5O2S+ — CID 142947005

IUPAC—
SMILESCC(C)c1cnn2c(Nc3ccc([S+](=O)(O)N(C)C)cc3)cc(Cl)nc12
InChIInChI=1S/C17H20ClN5O2S/c1-11(2)14-10-19-23-16(9-15(18)21-17(14)23)20-12-5-7-13(8-6-12)26(24,25)22(3)4/h5-11,20H,1-4H3/p+1
InChIKeyMVWYENKXNTVRJH-UHFFFAOYSA-O
MW394.91 g/mol
LogP4.06
Rot. Bonds5

About CID 142947005

CID 142947005 (PubChem CID 142947005) has the molecular formula C17H21ClN5O2S+ and a molecular weight of 394.91 g/mol.

Molecular Properties

Compound NameCID 142947005
PubChem CID142947005
Molecular FormulaC17H21ClN5O2S+
Molecular Weight394.91 g/mol
Exact Mass394.11
IUPAC Name—
SMILESCC(C)c1cnn2c(Nc3ccc([S+](=O)(O)N(C)C)cc3)cc(Cl)nc12
InChIInChI=1S/C17H20ClN5O2S/c1-11(2)14-10-19-23-16(9-15(18)21-17(14)23)20-12-5-7-13(8-6-12)26(24,25)22(3)4/h5-11,20H,1-4H3/p+1
InChIKeyMVWYENKXNTVRJH-UHFFFAOYSA-O
XLogP4.06
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(4-methylphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 142946922
5-chloro-N-(4-methylsulfonylphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 23645575
5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane
CID 145163887
N-[2-(dimethylamino)ethyl]-7-[4-(dimethylsulfamoyl)anilino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58938347
N-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]prop-2-enamide
CID 145163977
3-bromo-5-chloro-N-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 10046634
4-[(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfinamide
CID 142946934
N-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide
CID 146180336
5-cyclohexyloxy-N-(4-methylsulfonylphenyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 58938308
(3-aminophenyl)-(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)carbamic acid
CID 170358411
3,5-dichloro-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 122457230
(1-phenylmethoxycarbonylazetidin-3-yl) 4-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate
CID 171798596

Frequently Asked Questions

What is the IUPAC name of CID 142947005?
The IUPAC name of CID 142947005 (CID 142947005) is not available.
What is the SMILES notation for CID 142947005?
The canonical SMILES for CID 142947005 is CC(C)c1cnn2c(Nc3ccc([S+](=O)(O)N(C)C)cc3)cc(Cl)nc12.
What is the InChIKey of CID 142947005?
The InChIKey is MVWYENKXNTVRJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20ClN5O2S/c1-11(2)14-10-19-23-16(9-15(18)21-17(14)23)20-12-5-7-13(8-6-12)26(24,25)22(3)4/h5-11,20H,1-4H3/p+1.
What are the key properties of CID 142947005?
CID 142947005 has a molecular weight of 394.91 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142947005 is sourced from PubChem (CID 142947005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).