1-[3-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid

C13H16BrN5O3 — CID 19470787

IUPAC1-[3-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCN(Cc1c(Br)cnn1C)C(=O)CCn1ccc(C(=O)O)n1
InChIInChI=1S/C13H16BrN5O3/c1-17(8-11-9(14)7-15-18(11)2)12(20)4-6-19-5-3-10(16-19)13(21)22/h3,5,7H,4,6,8H2,1-2H3,(H,21,22)
InChIKeyUEWYNAVKZMADLE-UHFFFAOYSA-N
MW370.21 g/mol
LogP1.13
Rot. Bonds6

About 1-[3-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid

1-[3-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid (PubChem CID 19470787) has the molecular formula C13H16BrN5O3 and a molecular weight of 370.21 g/mol. Its IUPAC name is 1-[3-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid
PubChem CID19470787
Molecular FormulaC13H16BrN5O3
Molecular Weight370.21 g/mol
Exact Mass369.04
IUPAC Name1-[3-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid
SMILESCN(Cc1c(Br)cnn1C)C(=O)CCn1ccc(C(=O)O)n1
InChIInChI=1S/C13H16BrN5O3/c1-17(8-11-9(14)7-15-18(11)2)12(20)4-6-19-5-3-10(16-19)13(21)22/h3,5,7H,4,6,8H2,1-2H3,(H,21,22)
InChIKeyUEWYNAVKZMADLE-UHFFFAOYSA-N
XLogP1.13
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[(4-chloro-1-ethylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470790
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(4-chloropyrazol-1-yl)-N-methylpropanamide
CID 19458490
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-methylpropanamide
CID 19458493
1-[3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19621899
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-[(4-chlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19279042
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-1-[(2,4-dichlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19278589
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N-methyl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19278371
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,2,5-trimethylbenzamide
CID 19458548
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-N,1,3-trimethylpyrazole-4-carboxamide
CID 19477885
1-[2-[(2-ethylpyrazol-3-yl)methyl-methylamino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19624221
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19460615
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methylbutanamide
CID 19460723

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid (CID 19470787) is 1-[3-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid is CN(Cc1c(Br)cnn1C)C(=O)CCn1ccc(C(=O)O)n1.
What is the InChIKey of 1-[3-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid?
The InChIKey is UEWYNAVKZMADLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O3/c1-17(8-11-9(14)7-15-18(11)2)12(20)4-6-19-5-3-10(16-19)13(21)22/h3,5,7H,4,6,8H2,1-2H3,(H,21,22).
What are the key properties of 1-[3-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid?
1-[3-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid has a molecular weight of 370.21 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-bromo-1-methylpyrazol-5-yl)methyl-methylamino]-3-oxopropyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19470787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).