4-bromo-5-propan-2-yl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]-1H-pyrazole-3-carboxamide

C19H25BrN4OS — CID 56565687

IUPAC4-bromo-5-propan-2-yl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)Nc2ccc(CCN3CCSCC3)cc2)c1Br
InChIInChI=1S/C19H25BrN4OS/c1-13(2)17-16(20)18(23-22-17)19(25)21-15-5-3-14(4-6-15)7-8-24-9-11-26-12-10-24/h3-6,13H,7-12H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyAQPDMTDATZVEHZ-UHFFFAOYSA-N
MW437.41 g/mol
LogP4.14
Rot. Bonds6

About 4-bromo-5-propan-2-yl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]-1H-pyrazole-3-carboxamide

4-bromo-5-propan-2-yl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]-1H-pyrazole-3-carboxamide (PubChem CID 56565687) has the molecular formula C19H25BrN4OS and a molecular weight of 437.41 g/mol. Its IUPAC name is 4-bromo-5-propan-2-yl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-5-propan-2-yl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]-1H-pyrazole-3-carboxamide
PubChem CID56565687
Molecular FormulaC19H25BrN4OS
Molecular Weight437.41 g/mol
Exact Mass436.09
IUPAC Name4-bromo-5-propan-2-yl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)Nc2ccc(CCN3CCSCC3)cc2)c1Br
InChIInChI=1S/C19H25BrN4OS/c1-13(2)17-16(20)18(23-22-17)19(25)21-15-5-3-14(4-6-15)7-8-24-9-11-26-12-10-24/h3-6,13H,7-12H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyAQPDMTDATZVEHZ-UHFFFAOYSA-N
XLogP4.14
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(3-chloro-4-thiomorpholin-4-ylphenyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56565762
4-bromo-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56562612
1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
CID 86796852
1-[(2R)-4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
CID 99785617
4-bromo-N-[4-(diethylamino)phenyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56560029
3-amino-2-methyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]butanamide;dihydrochloride
CID 120503508
4-bromo-5-propan-2-yl-N-[4-(thiophene-2-carbonylamino)phenyl]-1H-pyrazole-3-carboxamide
CID 56564996
1-[(2R)-1-methoxypropan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
CID 95304132
1-[1-(4-chlorophenyl)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
CID 60606653
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
3-amino-2-methyl-3-phenyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]propanamide;dihydrochloride
CID 119869844

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-propan-2-yl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-5-propan-2-yl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]-1H-pyrazole-3-carboxamide (CID 56565687) is 4-bromo-5-propan-2-yl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-5-propan-2-yl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-5-propan-2-yl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]-1H-pyrazole-3-carboxamide is CC(C)c1[nH]nc(C(=O)Nc2ccc(CCN3CCSCC3)cc2)c1Br.
What is the InChIKey of 4-bromo-5-propan-2-yl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]-1H-pyrazole-3-carboxamide?
The InChIKey is AQPDMTDATZVEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN4OS/c1-13(2)17-16(20)18(23-22-17)19(25)21-15-5-3-14(4-6-15)7-8-24-9-11-26-12-10-24/h3-6,13H,7-12H2,1-2H3,(H,21,25)(H,22,23).
What are the key properties of 4-bromo-5-propan-2-yl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]-1H-pyrazole-3-carboxamide?
4-bromo-5-propan-2-yl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]-1H-pyrazole-3-carboxamide has a molecular weight of 437.41 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-propan-2-yl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56565687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).