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

C18H22FN3O2 — CID 124621011

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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Related Compounds

1-tert-butyl-N-[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methylpyrazole-3-carboxamide
CID 124616390
N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-1-methyl-5-propan-2-ylpyrazole-3-carboxamide
CID 124621017
1-cyclopropyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-2,5-dimethylpyrrole-3-carboxamide
CID 124621007
3-amino-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 167845509
1-(3,3-difluorobutyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]urea
CID 154760203
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
4-(aminomethyl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]oxane-4-carboxamide;hydrochloride
CID 120936384
[8-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-chromen-4-yl]carbamic acid
CID 134348700
1-tert-butyl-N-(8-ethyl-3,4-dihydro-2H-chromen-4-yl)pyrazole-4-carboxamide
CID 146121951
1-tert-butyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,5-dimethylpyrazole-4-carboxamide
CID 71893582
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-fluoro-4-methylbenzamide
CID 9091658

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).