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

C18H22ClN3O2 — CID 124736406

IUPACN-[(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]-5-ethyl-1-(2-methylpropyl)pyrazole-4-carboxamide
SMILESCCc1c(C(=O)N[C@@H]2COc3c(Cl)cccc32)cnn1CC(C)C
InChIInChI=1S/C18H22ClN3O2/c1-4-16-13(8-20-22(16)9-11(2)3)18(23)21-15-10-24-17-12(15)6-5-7-14(17)19/h5-8,11,15H,4,9-10H2,1-3H3,(H,21,23)/t15-/m1/s1
InChIKeyOYKURWMNPITVPJ-OAHLLOKOSA-N
MW347.85 g/mol
LogP3.62
Rot. Bonds5

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

N-[(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]-5-ethyl-1-(2-methylpropyl)pyrazole-4-carboxamide (PubChem CID 124736406) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is N-[(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]-5-ethyl-1-(2-methylpropyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]-5-ethyl-1-(2-methylpropyl)pyrazole-4-carboxamide
PubChem CID124736406
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC NameN-[(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]-5-ethyl-1-(2-methylpropyl)pyrazole-4-carboxamide
SMILESCCc1c(C(=O)N[C@@H]2COc3c(Cl)cccc32)cnn1CC(C)C
InChIInChI=1S/C18H22ClN3O2/c1-4-16-13(8-20-22(16)9-11(2)3)18(23)21-15-10-24-17-12(15)6-5-7-14(17)19/h5-8,11,15H,4,9-10H2,1-3H3,(H,21,23)/t15-/m1/s1
InChIKeyOYKURWMNPITVPJ-OAHLLOKOSA-N
XLogP3.62
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[(4S)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-5-ethyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 124614344
N-(8-chloro-3,4-dihydro-2H-chromen-4-yl)-5-ethyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 119042913
N-[(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]-5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 124730162
5-ethyl-N-(4-fluoro-2,3-dihydro-1-benzofuran-3-yl)-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 119043473
N-[(3R)-4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl]-5-ethyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 124861480
3-tert-butyl-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)-1-methylpyrazole-4-carboxamide
CID 119043174
cis-(1S,3R)-3-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120675965
5-(difluoromethyl)-N-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 119042946
5-cyclopropyl-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 124614790
1-benzyl-N-(3,4-dihydro-2H-chromen-4-yl)-5-ethylpyrazole-4-carboxamide
CID 78872570
1-(2-aminoethyl)-N-(7-chloro-2,3-dihydro-1-benzofuran-3-yl)triazole-4-carboxamide
CID 138032547
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-5-ethyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 109468532

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]-5-ethyl-1-(2-methylpropyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]-5-ethyl-1-(2-methylpropyl)pyrazole-4-carboxamide (CID 124736406) is N-[(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]-5-ethyl-1-(2-methylpropyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]-5-ethyl-1-(2-methylpropyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]-5-ethyl-1-(2-methylpropyl)pyrazole-4-carboxamide is CCc1c(C(=O)N[C@@H]2COc3c(Cl)cccc32)cnn1CC(C)C.
What is the InChIKey of N-[(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]-5-ethyl-1-(2-methylpropyl)pyrazole-4-carboxamide?
The InChIKey is OYKURWMNPITVPJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-4-16-13(8-20-22(16)9-11(2)3)18(23)21-15-10-24-17-12(15)6-5-7-14(17)19/h5-8,11,15H,4,9-10H2,1-3H3,(H,21,23)/t15-/m1/s1.
What are the key properties of N-[(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]-5-ethyl-1-(2-methylpropyl)pyrazole-4-carboxamide?
N-[(3S)-7-chloro-2,3-dihydro-1-benzofuran-3-yl]-5-ethyl-1-(2-methylpropyl)pyrazole-4-carboxamide has a molecular weight of 347.85 g/mol, XLogP of 3.62, 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-ethyl-1-(2-methylpropyl)pyrazole-4-carboxamide is sourced from PubChem (CID 124736406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).