5-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid

C15H25N3O2 — CID 104891450

IUPAC5-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESC[C@H](NCc1c(C(=O)O)cnn1C)C1CCCCCC1
InChIInChI=1S/C15H25N3O2/c1-11(12-7-5-3-4-6-8-12)16-10-14-13(15(19)20)9-17-18(14)2/h9,11-12,16H,3-8,10H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyNDUPOTHICWGMNT-NSHDSACASA-N
MW279.38 g/mol
LogP2.57
Rot. Bonds5

About 5-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid

5-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 104891450) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 5-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID104891450
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name5-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
SMILESC[C@H](NCc1c(C(=O)O)cnn1C)C1CCCCCC1
InChIInChI=1S/C15H25N3O2/c1-11(12-7-5-3-4-6-8-12)16-10-14-13(15(19)20)9-17-18(14)2/h9,11-12,16H,3-8,10H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyNDUPOTHICWGMNT-NSHDSACASA-N
XLogP2.57
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-5-[(1-piperidin-1-ylpropan-2-ylamino)methyl]pyrazole-4-carboxylic acid
CID 116630978
5-[(2-cyclohexylethylamino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630859
1-methyl-5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyrazole-4-carboxylic acid
CID 116630821
(1R)-1-cycloheptyl-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 81392354
5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631280
5-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630970
5-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630977
5-(cycloheptyloxymethyl)-1-methylpyrazole-4-carboxylic acid
CID 116629723
1-methyl-5-[(2-pyrrolidin-1-ylpropylamino)methyl]pyrazole-4-carboxylic acid
CID 116631422
5-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631118
5-[(hexan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631075
2-[[[(1S)-1-cyclohexylethyl]amino]methyl]pyridine-3-carboxylic acid
CID 114198751

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid (CID 104891450) is 5-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid is C[C@H](NCc1c(C(=O)O)cnn1C)C1CCCCCC1.
What is the InChIKey of 5-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is NDUPOTHICWGMNT-NSHDSACASA-N. The full InChI is InChI=1S/C15H25N3O2/c1-11(12-7-5-3-4-6-8-12)16-10-14-13(15(19)20)9-17-18(14)2/h9,11-12,16H,3-8,10H2,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of 5-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid?
5-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 279.38 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1S)-1-cycloheptylethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 104891450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).