(2R)-N-[4-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide

C22H21N7O2 — CID 51948969

IUPAC(2R)-N-[4-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(NC(=O)Cc2ccc(-n3cccn3)cc2)cc1)n1cncn1
InChIInChI=1S/C22H21N7O2/c1-16(29-15-23-14-25-29)22(31)27-19-7-5-18(6-8-19)26-21(30)13-17-3-9-20(10-4-17)28-12-2-11-24-28/h2-12,14-16H,13H2,1H3,(H,26,30)(H,27,31)/t16-/m1/s1
InChIKeyBASZMELRYODUJO-MRXNPFEDSA-N
MW415.46 g/mol
LogP2.84
Rot. Bonds7

About (2R)-N-[4-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide

(2R)-N-[4-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 51948969) has the molecular formula C22H21N7O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is (2R)-N-[4-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[4-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID51948969
Molecular FormulaC22H21N7O2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name(2R)-N-[4-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(NC(=O)Cc2ccc(-n3cccn3)cc2)cc1)n1cncn1
InChIInChI=1S/C22H21N7O2/c1-16(29-15-23-14-25-29)22(31)27-19-7-5-18(6-8-19)26-21(30)13-17-3-9-20(10-4-17)28-12-2-11-24-28/h2-12,14-16H,13H2,1H3,(H,26,30)(H,27,31)/t16-/m1/s1
InChIKeyBASZMELRYODUJO-MRXNPFEDSA-N
XLogP2.84
TPSA106.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-pyrazol-1-yl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]benzamide
CID 43071024
(2R)-N-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 32592112
N-[4-(3-pyridin-4-ylpropanoylamino)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 60509170
N-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 42959524
N-[4-[[2-(3-methoxyphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 42957341
N-[4-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 55679793
3,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide
CID 46403524
3-amino-2-methyl-N-(4-pyrazol-1-ylphenyl)propanamide
CID 62671376
N-[4-[3-(furan-2-yl)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 43071004
N-[4-[acetyl(methyl)amino]phenyl]-2-(4-pyrazol-1-ylphenyl)acetamide
CID 86857797
4-thiophen-2-yl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide
CID 42957346
(2R)-2-amino-N-(4-pyrazol-1-ylphenyl)propanamide
CID 78971911

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of (2R)-N-[4-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 51948969) is (2R)-N-[4-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for (2R)-N-[4-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for (2R)-N-[4-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide is C[C@H](C(=O)Nc1ccc(NC(=O)Cc2ccc(-n3cccn3)cc2)cc1)n1cncn1.
What is the InChIKey of (2R)-N-[4-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is BASZMELRYODUJO-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21N7O2/c1-16(29-15-23-14-25-29)22(31)27-19-7-5-18(6-8-19)26-21(30)13-17-3-9-20(10-4-17)28-12-2-11-24-28/h2-12,14-16H,13H2,1H3,(H,26,30)(H,27,31)/t16-/m1/s1.
What are the key properties of (2R)-N-[4-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
(2R)-N-[4-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 415.46 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 51948969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).