3-[4-[4-[(1H-imidazol-2-ylamino)methyl]pyrazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

C26H28N6O3 — CID 24874937

IUPAC3-[4-[4-[(1H-imidazol-2-ylamino)methyl]pyrazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1cc(C)c(C(=O)NC(Cc2ccc(-n3cc(CNc4ncc[nH]4)cn3)cc2)C(=O)O)c(C)c1
InChIInChI=1S/C26H28N6O3/c1-16-10-17(2)23(18(3)11-16)24(33)31-22(25(34)35)12-19-4-6-21(7-5-19)32-15-20(14-30-32)13-29-26-27-8-9-28-26/h4-11,14-15,22H,12-13H2,1-3H3,(H,31,33)(H,34,35)(H2,27,28,29)
InChIKeyQCFMPJYVRBILKS-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.56
Rot. Bonds9

About 3-[4-[4-[(1H-imidazol-2-ylamino)methyl]pyrazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

3-[4-[4-[(1H-imidazol-2-ylamino)methyl]pyrazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (PubChem CID 24874937) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 3-[4-[4-[(1H-imidazol-2-ylamino)methyl]pyrazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[(1H-imidazol-2-ylamino)methyl]pyrazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
PubChem CID24874937
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name3-[4-[4-[(1H-imidazol-2-ylamino)methyl]pyrazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1cc(C)c(C(=O)NC(Cc2ccc(-n3cc(CNc4ncc[nH]4)cn3)cc2)C(=O)O)c(C)c1
InChIInChI=1S/C26H28N6O3/c1-16-10-17(2)23(18(3)11-16)24(33)31-22(25(34)35)12-19-4-6-21(7-5-19)32-15-20(14-30-32)13-29-26-27-8-9-28-26/h4-11,14-15,22H,12-13H2,1-3H3,(H,31,33)(H,34,35)(H2,27,28,29)
InChIKeyQCFMPJYVRBILKS-UHFFFAOYSA-N
XLogP3.56
TPSA124.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(1H-imidazol-2-ylamino)methyl]pyrazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[4-[4-[(1H-imidazol-2-ylamino)methyl]pyrazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (CID 24874937) is 3-[4-[4-[(1H-imidazol-2-ylamino)methyl]pyrazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-[4-[(1H-imidazol-2-ylamino)methyl]pyrazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[4-[4-[(1H-imidazol-2-ylamino)methyl]pyrazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is Cc1cc(C)c(C(=O)NC(Cc2ccc(-n3cc(CNc4ncc[nH]4)cn3)cc2)C(=O)O)c(C)c1.
What is the InChIKey of 3-[4-[4-[(1H-imidazol-2-ylamino)methyl]pyrazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The InChIKey is QCFMPJYVRBILKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-16-10-17(2)23(18(3)11-16)24(33)31-22(25(34)35)12-19-4-6-21(7-5-19)32-15-20(14-30-32)13-29-26-27-8-9-28-26/h4-11,14-15,22H,12-13H2,1-3H3,(H,31,33)(H,34,35)(H2,27,28,29).
What are the key properties of 3-[4-[4-[(1H-imidazol-2-ylamino)methyl]pyrazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
3-[4-[4-[(1H-imidazol-2-ylamino)methyl]pyrazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid has a molecular weight of 472.55 g/mol, XLogP of 3.56, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(1H-imidazol-2-ylamino)methyl]pyrazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 24874937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).