4-amino-1-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide

C23H25N5O3 — CID 164784350

IUPAC4-amino-1-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide
SMILESCC(C)c1nn(-c2ccc(CNC(=O)c3cccc4c3OCC4)cc2)c(C(N)=O)c1N
InChIInChI=1S/C23H25N5O3/c1-13(2)19-18(24)20(22(25)29)28(27-19)16-8-6-14(7-9-16)12-26-23(30)17-5-3-4-15-10-11-31-21(15)17/h3-9,13H,10-12,24H2,1-2H3,(H2,25,29)(H,26,30)
InChIKeyVSVLDLKPPXCKNF-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.54
Rot. Bonds6

About 4-amino-1-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide

4-amino-1-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide (PubChem CID 164784350) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 4-amino-1-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-1-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide
PubChem CID164784350
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name4-amino-1-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide
SMILESCC(C)c1nn(-c2ccc(CNC(=O)c3cccc4c3OCC4)cc2)c(C(N)=O)c1N
InChIInChI=1S/C23H25N5O3/c1-13(2)19-18(24)20(22(25)29)28(27-19)16-8-6-14(7-9-16)12-26-23(30)17-5-3-4-15-10-11-31-21(15)17/h3-9,13H,10-12,24H2,1-2H3,(H2,25,29)(H,26,30)
InChIKeyVSVLDLKPPXCKNF-UHFFFAOYSA-N
XLogP2.54
TPSA125.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide?
The IUPAC name of 4-amino-1-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide (CID 164784350) is 4-amino-1-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for 4-amino-1-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide?
The canonical SMILES for 4-amino-1-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide is CC(C)c1nn(-c2ccc(CNC(=O)c3cccc4c3OCC4)cc2)c(C(N)=O)c1N.
What is the InChIKey of 4-amino-1-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide?
The InChIKey is VSVLDLKPPXCKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-13(2)19-18(24)20(22(25)29)28(27-19)16-8-6-14(7-9-16)12-26-23(30)17-5-3-4-15-10-11-31-21(15)17/h3-9,13H,10-12,24H2,1-2H3,(H2,25,29)(H,26,30).
What are the key properties of 4-amino-1-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide?
4-amino-1-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-[(2,3-dihydro-1-benzofuran-7-carbonylamino)methyl]phenyl]-3-propan-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 164784350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).