N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1-methyl-5-propan-2-ylpyrazole-3-carboxamide

C17H20FN3O2 — CID 124621017

IUPACN-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1-methyl-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)N[C@H]2CCOc3c(F)cccc32)nn1C
InChIInChI=1S/C17H20FN3O2/c1-10(2)15-9-14(20-21(15)3)17(22)19-13-7-8-23-16-11(13)5-4-6-12(16)18/h4-6,9-10,13H,7-8H2,1-3H3,(H,19,22)/t13-/m0/s1
InChIKeyMVJLONDNHGOZKK-ZDUSSCGKSA-N
MW317.36 g/mol
LogP2.94
Rot. Bonds3

About N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1-methyl-5-propan-2-ylpyrazole-3-carboxamide

N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1-methyl-5-propan-2-ylpyrazole-3-carboxamide (PubChem CID 124621017) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1-methyl-5-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1-methyl-5-propan-2-ylpyrazole-3-carboxamide
PubChem CID124621017
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC NameN-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1-methyl-5-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)N[C@H]2CCOc3c(F)cccc32)nn1C
InChIInChI=1S/C17H20FN3O2/c1-10(2)15-9-14(20-21(15)3)17(22)19-13-7-8-23-16-11(13)5-4-6-12(16)18/h4-6,9-10,13H,7-8H2,1-3H3,(H,19,22)/t13-/m0/s1
InChIKeyMVJLONDNHGOZKK-ZDUSSCGKSA-N
XLogP2.94
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-methyl-5-propan-2-ylpyrazole-3-carboxamide
CID 119043274
1-tert-butyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-methylpyrazole-3-carboxamide
CID 124621011
1-cyclopropyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2,5-dimethylpyrrole-3-carboxamide
CID 124621007
5-(difluoromethyl)-N-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 119042946
(2R)-2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
CID 120874231
3-amino-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 167845509
3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(2-hydroxypropyl)-1-methylurea
CID 110013244
4-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674707
4-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]butanoic acid
CID 122011176
3-(2,6-difluorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyridine-6-carboxamide
CID 153392892
1-(3,3-difluorobutyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]urea
CID 154760203
N-[(5R)-9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 124860896

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1-methyl-5-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1-methyl-5-propan-2-ylpyrazole-3-carboxamide (CID 124621017) is N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1-methyl-5-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1-methyl-5-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1-methyl-5-propan-2-ylpyrazole-3-carboxamide is CC(C)c1cc(C(=O)N[C@H]2CCOc3c(F)cccc32)nn1C.
What is the InChIKey of N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1-methyl-5-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is MVJLONDNHGOZKK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-10(2)15-9-14(20-21(15)3)17(22)19-13-7-8-23-16-11(13)5-4-6-12(16)18/h4-6,9-10,13H,7-8H2,1-3H3,(H,19,22)/t13-/m0/s1.
What are the key properties of N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1-methyl-5-propan-2-ylpyrazole-3-carboxamide?
N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1-methyl-5-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 317.36 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1-methyl-5-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 124621017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).