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1-tert-butyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-methylpyrazole-3-carboxamide

C18H22FN3O2 — CID 124621011

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-tert-butyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@H]2CCOc3c(F)cccc32)nn1C(C)(C)C
InChIInChI=1S/C18H22FN3O2/c1-11-10-15(21-22(11)18(2,3)4)17(23)20-14-8-9-24-16-12(14)6-5-7-13(16)19/h5-7,10,14H,8-9H2,1-4H3,(H,20,23)/t14-/m0/s1
InChIKeyPCTMVLLWLKILFM-AWEZNQCLSA-N
MW331.39 g/mol
LogP3.34
Rot. Bonds2

About 1-tert-butyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-methylpyrazole-3-carboxamide

1-tert-butyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-methylpyrazole-3-carboxamide (PubChem CID 124621011) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 1-tert-butyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-methylpyrazole-3-carboxamide
PubChem CID124621011
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name1-tert-butyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@H]2CCOc3c(F)cccc32)nn1C(C)(C)C
InChIInChI=1S/C18H22FN3O2/c1-11-10-15(21-22(11)18(2,3)4)17(23)20-14-8-9-24-16-12(14)6-5-7-13(16)19/h5-7,10,14H,8-9H2,1-4H3,(H,20,23)/t14-/m0/s1
InChIKeyPCTMVLLWLKILFM-AWEZNQCLSA-N
XLogP3.34
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-methylpyrazole-3-carboxamide (CID 124621011) is 1-tert-butyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)N[C@H]2CCOc3c(F)cccc32)nn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-methylpyrazole-3-carboxamide?
The InChIKey is PCTMVLLWLKILFM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-11-10-15(21-22(11)18(2,3)4)17(23)20-14-8-9-24-16-12(14)6-5-7-13(16)19/h5-7,10,14H,8-9H2,1-4H3,(H,20,23)/t14-/m0/s1.
What are the key properties of 1-tert-butyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-methylpyrazole-3-carboxamide?
1-tert-butyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-methylpyrazole-3-carboxamide has a molecular weight of 331.39 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 124621011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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