4-bromo-N-(3-chloro-4-thiomorpholin-4-ylphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide

C17H20BrClN4OS — CID 56565762

IUPAC4-bromo-N-(3-chloro-4-thiomorpholin-4-ylphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)Nc2ccc(N3CCSCC3)c(Cl)c2)c1Br
InChIInChI=1S/C17H20BrClN4OS/c1-10(2)15-14(18)16(22-21-15)17(24)20-11-3-4-13(12(19)9-11)23-5-7-25-8-6-23/h3-4,9-10H,5-8H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyOWPNLZLFCPBQFT-UHFFFAOYSA-N
MW443.80 g/mol
LogP4.75
Rot. Bonds4

About 4-bromo-N-(3-chloro-4-thiomorpholin-4-ylphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide

4-bromo-N-(3-chloro-4-thiomorpholin-4-ylphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56565762) has the molecular formula C17H20BrClN4OS and a molecular weight of 443.80 g/mol. Its IUPAC name is 4-bromo-N-(3-chloro-4-thiomorpholin-4-ylphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(3-chloro-4-thiomorpholin-4-ylphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID56565762
Molecular FormulaC17H20BrClN4OS
Molecular Weight443.80 g/mol
Exact Mass442.02
IUPAC Name4-bromo-N-(3-chloro-4-thiomorpholin-4-ylphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)Nc2ccc(N3CCSCC3)c(Cl)c2)c1Br
InChIInChI=1S/C17H20BrClN4OS/c1-10(2)15-14(18)16(22-21-15)17(24)20-11-3-4-13(12(19)9-11)23-5-7-25-8-6-23/h3-4,9-10H,5-8H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyOWPNLZLFCPBQFT-UHFFFAOYSA-N
XLogP4.75
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.80
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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CID 56583156
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CID 56562612
4-bromo-5-propan-2-yl-N-[4-(thiophene-2-carbonylamino)phenyl]-1H-pyrazole-3-carboxamide
CID 56564996
N-(3-chloro-4-thiomorpholin-4-ylphenyl)-2-phenylpyrimidine-5-carboxamide
CID 51129835
4-bromo-N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56564930
4-bromo-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56566728
4-bromo-N-[4-(diethylamino)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56560029
N-(3-benzoylphenyl)-4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56565943
4-bromo-N-[5-chloro-2-(dimethylamino)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-chloro-4-thiomorpholin-4-ylphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-(3-chloro-4-thiomorpholin-4-ylphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56565762) is 4-bromo-N-(3-chloro-4-thiomorpholin-4-ylphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(3-chloro-4-thiomorpholin-4-ylphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-(3-chloro-4-thiomorpholin-4-ylphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide is CC(C)c1[nH]nc(C(=O)Nc2ccc(N3CCSCC3)c(Cl)c2)c1Br.
What is the InChIKey of 4-bromo-N-(3-chloro-4-thiomorpholin-4-ylphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is OWPNLZLFCPBQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrClN4OS/c1-10(2)15-14(18)16(22-21-15)17(24)20-11-3-4-13(12(19)9-11)23-5-7-25-8-6-23/h3-4,9-10H,5-8H2,1-2H3,(H,20,24)(H,21,22).
What are the key properties of 4-bromo-N-(3-chloro-4-thiomorpholin-4-ylphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide?
4-bromo-N-(3-chloro-4-thiomorpholin-4-ylphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 443.80 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-chloro-4-thiomorpholin-4-ylphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56565762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).