N-benzyl-3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxamide

C22H21F2N5O3 — CID 10003415

IUPACN-benzyl-3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxamide
SMILESCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cc(C(=O)NCc2ccccc2)[nH]n1
InChIInChI=1S/C22H21F2N5O3/c1-13(26-20(30)9-15-7-16(23)10-17(24)8-15)21(31)27-19-11-18(28-29-19)22(32)25-12-14-5-3-2-4-6-14/h2-8,10-11,13H,9,12H2,1H3,(H,25,32)(H,26,30)(H2,27,28,29,31)
InChIKeyRMTPGMBXECXDGD-UHFFFAOYSA-N
MW441.44 g/mol
LogP2.30
Rot. Bonds8

About N-benzyl-3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxamide

N-benzyl-3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxamide (PubChem CID 10003415) has the molecular formula C22H21F2N5O3 and a molecular weight of 441.44 g/mol. Its IUPAC name is N-benzyl-3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxamide
PubChem CID10003415
Molecular FormulaC22H21F2N5O3
Molecular Weight441.44 g/mol
Exact Mass441.16
IUPAC NameN-benzyl-3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxamide
SMILESCC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cc(C(=O)NCc2ccccc2)[nH]n1
InChIInChI=1S/C22H21F2N5O3/c1-13(26-20(30)9-15-7-16(23)10-17(24)8-15)21(31)27-19-11-18(28-29-19)22(32)25-12-14-5-3-2-4-6-14/h2-8,10-11,13H,9,12H2,1H3,(H,25,32)(H,26,30)(H2,27,28,29,31)
InChIKeyRMTPGMBXECXDGD-UHFFFAOYSA-N
XLogP2.30
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-benzyl-3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxamide (CID 10003415) is N-benzyl-3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-benzyl-3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-benzyl-3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxamide is CC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cc(C(=O)NCc2ccccc2)[nH]n1.
What is the InChIKey of N-benzyl-3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxamide?
The InChIKey is RMTPGMBXECXDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O3/c1-13(26-20(30)9-15-7-16(23)10-17(24)8-15)21(31)27-19-11-18(28-29-19)22(32)25-12-14-5-3-2-4-6-14/h2-8,10-11,13H,9,12H2,1H3,(H,25,32)(H,26,30)(H2,27,28,29,31).
What are the key properties of N-benzyl-3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxamide?
N-benzyl-3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxamide has a molecular weight of 441.44 g/mol, XLogP of 2.30, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 10003415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).