4-[(2,4,4-trimethylpentan-2-ylamino)methyl]-1H-pyrazole-5-carboxylic acid

C13H23N3O2 — CID 114274537

IUPAC4-[(2,4,4-trimethylpentan-2-ylamino)methyl]-1H-pyrazole-5-carboxylic acid
SMILESCC(C)(C)CC(C)(C)NCc1cn[nH]c1C(=O)O
InChIInChI=1S/C13H23N3O2/c1-12(2,3)8-13(4,5)14-6-9-7-15-16-10(9)11(17)18/h7,14H,6,8H2,1-5H3,(H,15,16)(H,17,18)
InChIKeyNQLZINXDFMSKBW-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.41
Rot. Bonds5

About 4-[(2,4,4-trimethylpentan-2-ylamino)methyl]-1H-pyrazole-5-carboxylic acid

4-[(2,4,4-trimethylpentan-2-ylamino)methyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 114274537) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 4-[(2,4,4-trimethylpentan-2-ylamino)methyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2,4,4-trimethylpentan-2-ylamino)methyl]-1H-pyrazole-5-carboxylic acid
PubChem CID114274537
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name4-[(2,4,4-trimethylpentan-2-ylamino)methyl]-1H-pyrazole-5-carboxylic acid
SMILESCC(C)(C)CC(C)(C)NCc1cn[nH]c1C(=O)O
InChIInChI=1S/C13H23N3O2/c1-12(2,3)8-13(4,5)14-6-9-7-15-16-10(9)11(17)18/h7,14H,6,8H2,1-5H3,(H,15,16)(H,17,18)
InChIKeyNQLZINXDFMSKBW-UHFFFAOYSA-N
XLogP2.41
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chloroanilino)methyl]-1H-pyrazole-5-carboxylic acid
CID 114274520
2,4,4-trimethyl-N-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]pentan-2-amine
CID 43788231
4-[(2-iodoanilino)methyl]-1H-pyrazole-5-carboxylic acid
CID 114274531
4-[[(4-methylthiophen-3-yl)methylamino]methyl]-1H-pyrazole-5-carboxylic acid
CID 114274566
4-amino-N-(2,4,4-trimethylpentan-2-yl)-1H-pyrazole-5-carboxamide
CID 55178217
4-butyl-1H-pyrazole-5-carboxylic acid
CID 69226428
4-[[(2-ethyl-4-hydroxybutyl)amino]methyl]-1H-pyrazole-5-carboxylic acid
CID 114274567
4-[(2-pyrrolidin-1-ylethylamino)methyl]-1H-pyrazole-5-carboxylic acid
CID 114274527
4-(pyrrolidin-1-ylmethyl)-1H-pyrazole-5-carboxylic acid
CID 117216590
2-(5-methoxycarbonyl-1H-pyrazol-4-yl)acetic acid
CID 83876349
2-(3-bromophenyl)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoic acid
CID 154782643
2-(5-bromo-1H-pyrazol-4-yl)acetic acid
CID 83852159

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4,4-trimethylpentan-2-ylamino)methyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-[(2,4,4-trimethylpentan-2-ylamino)methyl]-1H-pyrazole-5-carboxylic acid (CID 114274537) is 4-[(2,4,4-trimethylpentan-2-ylamino)methyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[(2,4,4-trimethylpentan-2-ylamino)methyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-[(2,4,4-trimethylpentan-2-ylamino)methyl]-1H-pyrazole-5-carboxylic acid is CC(C)(C)CC(C)(C)NCc1cn[nH]c1C(=O)O.
What is the InChIKey of 4-[(2,4,4-trimethylpentan-2-ylamino)methyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is NQLZINXDFMSKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-12(2,3)8-13(4,5)14-6-9-7-15-16-10(9)11(17)18/h7,14H,6,8H2,1-5H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(2,4,4-trimethylpentan-2-ylamino)methyl]-1H-pyrazole-5-carboxylic acid?
4-[(2,4,4-trimethylpentan-2-ylamino)methyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 253.35 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4,4-trimethylpentan-2-ylamino)methyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 114274537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).