5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid

C14H17N3O3 — CID 107230995

IUPAC5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CNCc1ccc(CO)cc1
InChIInChI=1S/C14H17N3O3/c1-17-13(12(7-16-17)14(19)20)8-15-6-10-2-4-11(9-18)5-3-10/h2-5,7,15,18H,6,8-9H2,1H3,(H,19,20)
InChIKeyKXZZMETXVFPLTC-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.90
Rot. Bonds6

About 5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid

5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 107230995) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID107230995
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CNCc1ccc(CO)cc1
InChIInChI=1S/C14H17N3O3/c1-17-13(12(7-16-17)14(19)20)8-15-6-10-2-4-11(9-18)5-3-10/h2-5,7,15,18H,6,8-9H2,1H3,(H,19,20)
InChIKeyKXZZMETXVFPLTC-UHFFFAOYSA-N
XLogP0.90
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-5-[(2-pyridin-4-ylethylamino)methyl]pyrazole-4-carboxylic acid
CID 116630850
1-methyl-5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyrazole-4-carboxylic acid
CID 116630821
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631627
1-methyl-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
CID 116631405
1-methyl-5-[(2-phenylpropylamino)methyl]pyrazole-4-carboxylic acid
CID 116631545
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
5-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631019
1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
CID 116631403
5-[[[2-(hydroxymethyl)cyclopentyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631322
5-[(4-chlorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 14747589
1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylic acid
CID 116631445
1-methyl-5-[(2-pyrrolidin-1-ylpropylamino)methyl]pyrazole-4-carboxylic acid
CID 116631422

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid (CID 107230995) is 5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1CNCc1ccc(CO)cc1.
What is the InChIKey of 5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is KXZZMETXVFPLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-17-13(12(7-16-17)14(19)20)8-15-6-10-2-4-11(9-18)5-3-10/h2-5,7,15,18H,6,8-9H2,1H3,(H,19,20).
What are the key properties of 5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid?
5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 107230995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).