2-[[3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid

C16H25BrN4O2 — CID 122041573

IUPAC2-[[3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
SMILESCc1nn(C)c(CNC2CC(N(CC(=O)O)CC3CC3)C2)c1Br
InChIInChI=1S/C16H25BrN4O2/c1-10-16(17)14(20(2)19-10)7-18-12-5-13(6-12)21(9-15(22)23)8-11-3-4-11/h11-13,18H,3-9H2,1-2H3,(H,22,23)
InChIKeyKQFKUWNBEHVMER-UHFFFAOYSA-N
MW385.31 g/mol
LogP1.91
Rot. Bonds8

About 2-[[3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid

2-[[3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid (PubChem CID 122041573) has the molecular formula C16H25BrN4O2 and a molecular weight of 385.31 g/mol. Its IUPAC name is 2-[[3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
PubChem CID122041573
Molecular FormulaC16H25BrN4O2
Molecular Weight385.31 g/mol
Exact Mass384.12
IUPAC Name2-[[3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
SMILESCc1nn(C)c(CNC2CC(N(CC(=O)O)CC3CC3)C2)c1Br
InChIInChI=1S/C16H25BrN4O2/c1-10-16(17)14(20(2)19-10)7-18-12-5-13(6-12)21(9-15(22)23)8-11-3-4-11/h11-13,18H,3-9H2,1-2H3,(H,22,23)
InChIKeyKQFKUWNBEHVMER-UHFFFAOYSA-N
XLogP1.91
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid with MolForge

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Related Compounds

2-[[3-[(4-bromophenyl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122041638
2-[cyclopropylmethyl-[3-[(2,5-dimethylpyrazole-3-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 167867722
2-[cyclopropylmethyl-[3-[(4-methyl-1,3-thiazol-2-yl)methylamino]cyclobutyl]amino]acetic acid
CID 122041267
2-[[3-[(3-cyclohexyl-1-methylpyrazol-4-yl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122041756
2-[cyclopropylmethyl-[3-[(4-methylsulfanylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122041592
2-[cyclopropylmethyl-[3-[(2,3-dimethylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122041681
2-[cyclopropylmethyl-[3-[[2-(2-methylphenyl)phenyl]methylamino]cyclobutyl]amino]acetic acid
CID 122041364
2-[cyclopropylmethyl-[3-(thiophen-3-ylmethylamino)cyclobutyl]amino]acetic acid
CID 122041559
2-[cyclopropylmethyl-[3-[(1-ethenylpyrazol-4-yl)methylamino]cyclobutyl]amino]acetic acid
CID 122041579
2-[cyclopropylmethyl-[3-[(2-methoxy-5-methylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122041512
2-[[3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122041980
4-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]pyrrolidin-2-one
CID 106189229

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The IUPAC name of 2-[[3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid (CID 122041573) is 2-[[3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid is Cc1nn(C)c(CNC2CC(N(CC(=O)O)CC3CC3)C2)c1Br.
What is the InChIKey of 2-[[3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
The InChIKey is KQFKUWNBEHVMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN4O2/c1-10-16(17)14(20(2)19-10)7-18-12-5-13(6-12)21(9-15(22)23)8-11-3-4-11/h11-13,18H,3-9H2,1-2H3,(H,22,23).
What are the key properties of 2-[[3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid?
2-[[3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid has a molecular weight of 385.31 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid is sourced from PubChem (CID 122041573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).