1-methyl-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]pyrazole-4-carboxylic acid

C12H17N5O2 — CID 116631405

IUPAC1-methyl-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
SMILESCn1cc(CCNCc2c(C(=O)O)cnn2C)cn1
InChIInChI=1S/C12H17N5O2/c1-16-8-9(5-14-16)3-4-13-7-11-10(12(18)19)6-15-17(11)2/h5-6,8,13H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyPBSRIHQEAXUXKH-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.18
Rot. Bonds6

About 1-methyl-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]pyrazole-4-carboxylic acid

1-methyl-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]pyrazole-4-carboxylic acid (PubChem CID 116631405) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-methyl-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
PubChem CID116631405
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name1-methyl-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
SMILESCn1cc(CCNCc2c(C(=O)O)cnn2C)cn1
InChIInChI=1S/C12H17N5O2/c1-16-8-9(5-14-16)3-4-13-7-11-10(12(18)19)6-15-17(11)2/h5-6,8,13H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyPBSRIHQEAXUXKH-UHFFFAOYSA-N
XLogP0.18
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-methyl-5-[(2-pyridin-4-ylethylamino)methyl]pyrazole-4-carboxylic acid
CID 116630850
1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
CID 116631403
1-methyl-5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
CID 106416280
1-methyl-5-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
CID 106401216
5-[(2-cyclohexylethylamino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630859
1-methyl-5-[(3-morpholin-4-ylpropylamino)methyl]pyrazole-4-carboxylic acid
CID 116630761
5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 107230995
1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylic acid
CID 116631445
1-methyl-4-[(1-methylpyrazol-4-yl)methylcarbamoyl]pyrazole-5-carboxylic acid
CID 19623851
1-methyl-5-[(3-propoxypropylamino)methyl]pyrazole-4-carboxylic acid
CID 116631470
3-[2-(1-methylpyrazol-4-yl)ethylamino]pyridazine-4-carboxylic acid
CID 80686824
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631627

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]pyrazole-4-carboxylic acid (CID 116631405) is 1-methyl-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]pyrazole-4-carboxylic acid is Cn1cc(CCNCc2c(C(=O)O)cnn2C)cn1.
What is the InChIKey of 1-methyl-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]pyrazole-4-carboxylic acid?
The InChIKey is PBSRIHQEAXUXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-16-8-9(5-14-16)3-4-13-7-11-10(12(18)19)6-15-17(11)2/h5-6,8,13H,3-4,7H2,1-2H3,(H,18,19).
What are the key properties of 1-methyl-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]pyrazole-4-carboxylic acid?
1-methyl-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]pyrazole-4-carboxylic acid has a molecular weight of 263.30 g/mol, XLogP of 0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 116631405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).