N-[(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]-5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxamide

C17H18ClF2N3O2 — CID 124730162

IUPACN-[(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]-5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxamide
SMILESCC(C)Cn1ncc(C(=O)N[C@@H]2COc3c(Cl)cccc32)c1C(F)F
InChIInChI=1S/C17H18ClF2N3O2/c1-9(2)7-23-14(16(19)20)11(6-21-23)17(24)22-13-8-25-15-10(13)4-3-5-12(15)18/h3-6,9,13,16H,7-8H2,1-2H3,(H,22,24)/t13-/m1/s1
InChIKeyGYBSQVBHNLDWPI-CYBMUJFWSA-N
MW369.80 g/mol
LogP3.99
Rot. Bonds5

About N-[(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]-5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxamide

N-[(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]-5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxamide (PubChem CID 124730162) has the molecular formula C17H18ClF2N3O2 and a molecular weight of 369.80 g/mol. Its IUPAC name is N-[(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]-5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]-5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxamide
PubChem CID124730162
Molecular FormulaC17H18ClF2N3O2
Molecular Weight369.80 g/mol
Exact Mass369.11
IUPAC NameN-[(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]-5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxamide
SMILESCC(C)Cn1ncc(C(=O)N[C@@H]2COc3c(Cl)cccc32)c1C(F)F
InChIInChI=1S/C17H18ClF2N3O2/c1-9(2)7-23-14(16(19)20)11(6-21-23)17(24)22-13-8-25-15-10(13)4-3-5-12(15)18/h3-6,9,13,16H,7-8H2,1-2H3,(H,22,24)/t13-/m1/s1
InChIKeyGYBSQVBHNLDWPI-CYBMUJFWSA-N
XLogP3.99
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.80
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]-5-ethyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 124736406
5-(difluoromethyl)-N-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 119042946
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-5-ethyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 119042913
N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-5-ethyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 124614344
5-(difluoromethyl)-N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 119042951
3-tert-butyl-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide
CID 119043174
5-ethyl-N-(4-fluoro-2,3-dihydro-1-benzofuran-3-yl)-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 119043473
5-cyclopropyl-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 124614790
1-(2-aminoethyl)-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)triazole-4-carboxamide
CID 138032547
N-[(3R)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-5-ethyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 124861480
ethyl 5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 55175786
7-chloro-N-(2-fluoroethyl)-2,3-dihydro-1-benzofuran-3-amine
CID 131089948

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]-5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]-5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxamide (CID 124730162) is N-[(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]-5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]-5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]-5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxamide is CC(C)Cn1ncc(C(=O)N[C@@H]2COc3c(Cl)cccc32)c1C(F)F.
What is the InChIKey of N-[(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]-5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxamide?
The InChIKey is GYBSQVBHNLDWPI-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18ClF2N3O2/c1-9(2)7-23-14(16(19)20)11(6-21-23)17(24)22-13-8-25-15-10(13)4-3-5-12(15)18/h3-6,9,13,16H,7-8H2,1-2H3,(H,22,24)/t13-/m1/s1.
What are the key properties of N-[(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]-5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxamide?
N-[(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]-5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxamide has a molecular weight of 369.80 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]-5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxamide is sourced from PubChem (CID 124730162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).