5-chloro-1-ethyl-3-methyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrazole-4-carboxamide

C15H18ClN3O2 — CID 96997237

IUPAC5-chloro-1-ethyl-3-methyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrazole-4-carboxamide
SMILESCCn1nc(C)c(C(=O)N[C@@H]2CCCc3occc32)c1Cl
InChIInChI=1S/C15H18ClN3O2/c1-3-19-14(16)13(9(2)18-19)15(20)17-11-5-4-6-12-10(11)7-8-21-12/h7-8,11H,3-6H2,1-2H3,(H,17,20)/t11-/m1/s1
InChIKeyWHNGDFWYRUHCSX-LLVKDONJSA-N
MW307.78 g/mol
LogP3.27
Rot. Bonds3

About 5-chloro-1-ethyl-3-methyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrazole-4-carboxamide

5-chloro-1-ethyl-3-methyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrazole-4-carboxamide (PubChem CID 96997237) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 5-chloro-1-ethyl-3-methyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-1-ethyl-3-methyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrazole-4-carboxamide
PubChem CID96997237
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name5-chloro-1-ethyl-3-methyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrazole-4-carboxamide
SMILESCCn1nc(C)c(C(=O)N[C@@H]2CCCc3occc32)c1Cl
InChIInChI=1S/C15H18ClN3O2/c1-3-19-14(16)13(9(2)18-19)15(20)17-11-5-4-6-12-10(11)7-8-21-12/h7-8,11H,3-6H2,1-2H3,(H,17,20)/t11-/m1/s1
InChIKeyWHNGDFWYRUHCSX-LLVKDONJSA-N
XLogP3.27
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-ethyl-3-methyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-1-ethyl-3-methyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrazole-4-carboxamide (CID 96997237) is 5-chloro-1-ethyl-3-methyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-1-ethyl-3-methyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-1-ethyl-3-methyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrazole-4-carboxamide is CCn1nc(C)c(C(=O)N[C@@H]2CCCc3occc32)c1Cl.
What is the InChIKey of 5-chloro-1-ethyl-3-methyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrazole-4-carboxamide?
The InChIKey is WHNGDFWYRUHCSX-LLVKDONJSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-3-19-14(16)13(9(2)18-19)15(20)17-11-5-4-6-12-10(11)7-8-21-12/h7-8,11H,3-6H2,1-2H3,(H,17,20)/t11-/m1/s1.
What are the key properties of 5-chloro-1-ethyl-3-methyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrazole-4-carboxamide?
5-chloro-1-ethyl-3-methyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrazole-4-carboxamide has a molecular weight of 307.78 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-ethyl-3-methyl-N-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 96997237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).