N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide

C21H21N3OS — CID 41410768

IUPACN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)N[C@@H]1CCSc2ccccc21
InChIInChI=1S/C21H21N3OS/c1-14-20(15(2)24(23-14)16-8-4-3-5-9-16)21(25)22-18-12-13-26-19-11-7-6-10-17(18)19/h3-11,18H,12-13H2,1-2H3,(H,22,25)/t18-/m1/s1
InChIKeyXKDIYIABYGSITH-GOSISDBHSA-N
MW363.49 g/mol
LogP4.46
Rot. Bonds3

About N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide

N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide (PubChem CID 41410768) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
PubChem CID41410768
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC NameN-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)N[C@@H]1CCSc2ccccc21
InChIInChI=1S/C21H21N3OS/c1-14-20(15(2)24(23-14)16-8-4-3-5-9-16)21(25)22-18-12-13-26-19-11-7-6-10-17(18)19/h3-11,18H,12-13H2,1-2H3,(H,22,25)/t18-/m1/s1
InChIKeyXKDIYIABYGSITH-GOSISDBHSA-N
XLogP4.46
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 39546539
1-benzyl-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 41198027
N-cycloheptyl-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 9268507
5-cyclopropyl-N-(3,4-dihydro-2H-thiochromen-4-yl)-1-phenylpyrazole-4-carboxamide
CID 42949142
3,5-dimethyl-1-phenyl-N-piperidin-3-ylpyrazole-4-carboxamide;hydrochloride
CID 119424409
3,5-dimethyl-N-(1-methylsulfonylpiperidin-4-yl)-1-phenylpyrazole-4-carboxamide
CID 46566455
1,3,5-trimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrazole-4-carboxamide
CID 45148404
2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 62794608
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2,5-dimethylthiophene-3-carboxamide
CID 8893170
2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)-5-methylbenzamide
CID 80958800
1-tert-butyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethylpyrazole-4-carboxamide
CID 71893582
N-cyclopropyl-5-ethyl-3-methyl-1-phenylpyrazole-4-carboxamide
CID 42818280

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide (CID 41410768) is N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide is Cc1nn(-c2ccccc2)c(C)c1C(=O)N[C@@H]1CCSc2ccccc21.
What is the InChIKey of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
The InChIKey is XKDIYIABYGSITH-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-14-20(15(2)24(23-14)16-8-4-3-5-9-16)21(25)22-18-12-13-26-19-11-7-6-10-17(18)19/h3-11,18H,12-13H2,1-2H3,(H,22,25)/t18-/m1/s1.
What are the key properties of N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide?
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide has a molecular weight of 363.49 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 41410768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).