4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-5-phenylpentanoic acid

C20H29N3O2 — CID 122046059

IUPAC4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-5-phenylpentanoic acid
SMILESCn1cc(CNC(CCC(=O)O)Cc2ccccc2)c(C(C)(C)C)n1
InChIInChI=1S/C20H29N3O2/c1-20(2,3)19-16(14-23(4)22-19)13-21-17(10-11-18(24)25)12-15-8-6-5-7-9-15/h5-9,14,17,21H,10-13H2,1-4H3,(H,24,25)
InChIKeyRXKVLPUHRSAUCP-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.28
Rot. Bonds8

About 4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-5-phenylpentanoic acid

4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-5-phenylpentanoic acid (PubChem CID 122046059) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-5-phenylpentanoic acid
PubChem CID122046059
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-5-phenylpentanoic acid
SMILESCn1cc(CNC(CCC(=O)O)Cc2ccccc2)c(C(C)(C)C)n1
InChIInChI=1S/C20H29N3O2/c1-20(2,3)19-16(14-23(4)22-19)13-21-17(10-11-18(24)25)12-15-8-6-5-7-9-15/h5-9,14,17,21H,10-13H2,1-4H3,(H,24,25)
InChIKeyRXKVLPUHRSAUCP-UHFFFAOYSA-N
XLogP3.28
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(2-methylpropyl)phenyl]methylamino]-5-phenylpentanoic acid
CID 120511992
3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]butanoic acid
CID 166224576
4-[(2-chlorophenyl)methylamino]-5-phenylpentanoic acid
CID 120511981
4-[(2-methoxyphenyl)methylamino]-5-phenylpentanoic acid
CID 120511898
4-[(2-nitrophenyl)methylamino]-5-phenylpentanoic acid
CID 122045850
2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]butan-1-ol
CID 83086959
4-[(4-chloro-1-methylpyrazol-3-yl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122016344
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-phenylpropan-1-amine
CID 83090335
4-[(3-benzyl-1,2-oxazol-4-yl)methylamino]-5-phenylpentanoic acid
CID 122045771
4-[(4-bromophenyl)methylamino]-5-phenylpentanoic acid
CID 120512028
(1R)-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 83090494
2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1-phenylethanol
CID 83075613

Frequently Asked Questions

What is the IUPAC name of 4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-5-phenylpentanoic acid (CID 122046059) is 4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-5-phenylpentanoic acid is Cn1cc(CNC(CCC(=O)O)Cc2ccccc2)c(C(C)(C)C)n1.
What is the InChIKey of 4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-5-phenylpentanoic acid?
The InChIKey is RXKVLPUHRSAUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-20(2,3)19-16(14-23(4)22-19)13-21-17(10-11-18(24)25)12-15-8-6-5-7-9-15/h5-9,14,17,21H,10-13H2,1-4H3,(H,24,25).
What are the key properties of 4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-5-phenylpentanoic acid?
4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-5-phenylpentanoic acid has a molecular weight of 343.47 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 122046059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).