1-tert-butyl-5-cyclopropyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide

C23H32N4OS — CID 49008360

IUPAC1-tert-butyl-5-cyclopropyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide
SMILESCc1c(CN2CCSCC2)cccc1NC(=O)c1cc(C2CC2)n(C(C)(C)C)n1
InChIInChI=1S/C23H32N4OS/c1-16-18(15-26-10-12-29-13-11-26)6-5-7-19(16)24-22(28)20-14-21(17-8-9-17)27(25-20)23(2,3)4/h5-7,14,17H,8-13,15H2,1-4H3,(H,24,28)
InChIKeyXNNKLPAVBZOSEP-UHFFFAOYSA-N
MW412.60 g/mol
LogP4.63
Rot. Bonds5

About 1-tert-butyl-5-cyclopropyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide

1-tert-butyl-5-cyclopropyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 49008360) has the molecular formula C23H32N4OS and a molecular weight of 412.60 g/mol. Its IUPAC name is 1-tert-butyl-5-cyclopropyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-5-cyclopropyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide
PubChem CID49008360
Molecular FormulaC23H32N4OS
Molecular Weight412.60 g/mol
Exact Mass412.23
IUPAC Name1-tert-butyl-5-cyclopropyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide
SMILESCc1c(CN2CCSCC2)cccc1NC(=O)c1cc(C2CC2)n(C(C)(C)C)n1
InChIInChI=1S/C23H32N4OS/c1-16-18(15-26-10-12-29-13-11-26)6-5-7-19(16)24-22(28)20-14-21(17-8-9-17)27(25-20)23(2,3)4/h5-7,14,17H,8-13,15H2,1-4H3,(H,24,28)
InChIKeyXNNKLPAVBZOSEP-UHFFFAOYSA-N
XLogP4.63
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-2-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]propanamide;dihydrochloride
CID 119870046
3,4-dimethyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]benzamide
CID 49008896
4-cyano-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 122145471
4-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]thiophene-3-carboxamide
CID 122146673
N-[2-(2-aminoethylcarbamoyl)phenyl]-1-tert-butyl-5-cyclopropylpyrazole-3-carboxamide;hydrochloride
CID 120603995
2-(4-chlorophenoxy)-2-methyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]propanamide
CID 60604722
(2S,5R)-5-(aminomethyl)-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]oxolane-2-carboxamide
CID 120799406
3-amino-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119870064
2-(2-methoxyethylamino)-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]acetamide
CID 119870115
1-amino-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]cyclohexane-1-carboxamide
CID 119870109
1-tert-butyl-5-cyclopropyl-N-[4-(ethylsulfonylamino)-3-methylphenyl]pyrazole-3-carboxamide
CID 55946932
4-[[2-methyl-3-(thiomorpholin-4-ylmethyl)anilino]methyl]benzoic acid
CID 122029757

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-cyclopropyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-5-cyclopropyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide (CID 49008360) is 1-tert-butyl-5-cyclopropyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-5-cyclopropyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-5-cyclopropyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide is Cc1c(CN2CCSCC2)cccc1NC(=O)c1cc(C2CC2)n(C(C)(C)C)n1.
What is the InChIKey of 1-tert-butyl-5-cyclopropyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is XNNKLPAVBZOSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4OS/c1-16-18(15-26-10-12-29-13-11-26)6-5-7-19(16)24-22(28)20-14-21(17-8-9-17)27(25-20)23(2,3)4/h5-7,14,17H,8-13,15H2,1-4H3,(H,24,28).
What are the key properties of 1-tert-butyl-5-cyclopropyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide?
1-tert-butyl-5-cyclopropyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 412.60 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-cyclopropyl-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 49008360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).