N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(4-fluorophenyl)-N,1-dimethylpyrazole-5-carboxamide

C22H22FN3O2 — CID 90635765

IUPACN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(4-fluorophenyl)-N,1-dimethylpyrazole-5-carboxamide
SMILESCN(CC1Cc2ccccc2CO1)C(=O)c1cc(-c2ccc(F)cc2)nn1C
InChIInChI=1S/C22H22FN3O2/c1-25(13-19-11-16-5-3-4-6-17(16)14-28-19)22(27)21-12-20(24-26(21)2)15-7-9-18(23)10-8-15/h3-10,12,19H,11,13-14H2,1-2H3
InChIKeyXWZJMLXJOSPCAS-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.44
Rot. Bonds4

About N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(4-fluorophenyl)-N,1-dimethylpyrazole-5-carboxamide

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(4-fluorophenyl)-N,1-dimethylpyrazole-5-carboxamide (PubChem CID 90635765) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(4-fluorophenyl)-N,1-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(4-fluorophenyl)-N,1-dimethylpyrazole-5-carboxamide
PubChem CID90635765
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(4-fluorophenyl)-N,1-dimethylpyrazole-5-carboxamide
SMILESCN(CC1Cc2ccccc2CO1)C(=O)c1cc(-c2ccc(F)cc2)nn1C
InChIInChI=1S/C22H22FN3O2/c1-25(13-19-11-16-5-3-4-6-17(16)14-28-19)22(27)21-12-20(24-26(21)2)15-7-9-18(23)10-8-15/h3-10,12,19H,11,13-14H2,1-2H3
InChIKeyXWZJMLXJOSPCAS-UHFFFAOYSA-N
XLogP3.44
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-6-oxo-1H-pyridazine-3-carboxamide
CID 91626560
2-chloro-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylbenzamide
CID 90635647
1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-propylurea
CID 90635908
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-4-(trifluoromethyl)benzamide
CID 90635671
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2,1,3-benzothiadiazole-5-carboxamide
CID 90635760
N-[[(3S)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-1,3-benzothiazole-2-carboxamide
CID 100752083
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N,2-dimethylpropanamide
CID 90635601
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2-methylsulfanylpyridine-3-carboxamide
CID 90635835
N-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-N-methyl-4-propylthiadiazole-5-carboxamide
CID 100752197
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-(4-fluorophenyl)-N-methylmethanesulfonamide
CID 90635975
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(2,5-dimethoxyphenyl)-N-methyl-1H-pyrazole-5-carboxamide
CID 90635579
(2,6-dimethylmorpholin-4-yl)-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 42758584

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(4-fluorophenyl)-N,1-dimethylpyrazole-5-carboxamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(4-fluorophenyl)-N,1-dimethylpyrazole-5-carboxamide (CID 90635765) is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(4-fluorophenyl)-N,1-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(4-fluorophenyl)-N,1-dimethylpyrazole-5-carboxamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(4-fluorophenyl)-N,1-dimethylpyrazole-5-carboxamide is CN(CC1Cc2ccccc2CO1)C(=O)c1cc(-c2ccc(F)cc2)nn1C.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(4-fluorophenyl)-N,1-dimethylpyrazole-5-carboxamide?
The InChIKey is XWZJMLXJOSPCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-25(13-19-11-16-5-3-4-6-17(16)14-28-19)22(27)21-12-20(24-26(21)2)15-7-9-18(23)10-8-15/h3-10,12,19H,11,13-14H2,1-2H3.
What are the key properties of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(4-fluorophenyl)-N,1-dimethylpyrazole-5-carboxamide?
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(4-fluorophenyl)-N,1-dimethylpyrazole-5-carboxamide has a molecular weight of 379.44 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-(4-fluorophenyl)-N,1-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 90635765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).