1-methyl-5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyrazole-4-carboxylic acid

C11H18N4O3 — CID 116630821

IUPAC1-methyl-5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyrazole-4-carboxylic acid
SMILESCC(C)NC(=O)CNCc1c(C(=O)O)cnn1C
InChIInChI=1S/C11H18N4O3/c1-7(2)14-10(16)6-12-5-9-8(11(17)18)4-13-15(9)3/h4,7,12H,5-6H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyGHAQILVQDLURHA-UHFFFAOYSA-N
MW254.29 g/mol
LogP-0.27
Rot. Bonds6

About 1-methyl-5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyrazole-4-carboxylic acid

1-methyl-5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyrazole-4-carboxylic acid (PubChem CID 116630821) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-methyl-5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyrazole-4-carboxylic acid
PubChem CID116630821
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name1-methyl-5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyrazole-4-carboxylic acid
SMILESCC(C)NC(=O)CNCc1c(C(=O)O)cnn1C
InChIInChI=1S/C11H18N4O3/c1-7(2)14-10(16)6-12-5-9-8(11(17)18)4-13-15(9)3/h4,7,12H,5-6H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyGHAQILVQDLURHA-UHFFFAOYSA-N
XLogP-0.27
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631627
1-methyl-5-[(2-pyrrolidin-1-ylpropylamino)methyl]pyrazole-4-carboxylic acid
CID 116631422
1-methyl-5-[(2-phenylpropylamino)methyl]pyrazole-4-carboxylic acid
CID 116631545
1-methyl-5-[[[1-(2-methylpropyl)cyclopentyl]methylamino]methyl]pyrazole-4-carboxylic acid
CID 116631379
5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 107230995
1-methyl-5-[(1-methylsulfanylpropan-2-ylamino)methyl]pyrazole-4-carboxylic acid
CID 116631578
5-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631019
1-methyl-5-[(1-piperidin-1-ylpropan-2-ylamino)methyl]pyrazole-4-carboxylic acid
CID 116630978
5-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891450
5-[(2-cyclohexylethylamino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630859
5-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630970
5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631280

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyrazole-4-carboxylic acid (CID 116630821) is 1-methyl-5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyrazole-4-carboxylic acid is CC(C)NC(=O)CNCc1c(C(=O)O)cnn1C.
What is the InChIKey of 1-methyl-5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyrazole-4-carboxylic acid?
The InChIKey is GHAQILVQDLURHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-7(2)14-10(16)6-12-5-9-8(11(17)18)4-13-15(9)3/h4,7,12H,5-6H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 1-methyl-5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyrazole-4-carboxylic acid?
1-methyl-5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyrazole-4-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of -0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 116630821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).