methyl 3-[(1-tert-butylpyrazol-4-yl)methylamino]benzoate

C16H21N3O2 — CID 43774429

IUPACmethyl 3-[(1-tert-butylpyrazol-4-yl)methylamino]benzoate
SMILESCOC(=O)c1cccc(NCc2cnn(C(C)(C)C)c2)c1
InChIInChI=1S/C16H21N3O2/c1-16(2,3)19-11-12(10-18-19)9-17-14-7-5-6-13(8-14)15(20)21-4/h5-8,10-11,17H,9H2,1-4H3
InChIKeyBRQJQESINZHQGC-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.04
Rot. Bonds4

About methyl 3-[(1-tert-butylpyrazol-4-yl)methylamino]benzoate

methyl 3-[(1-tert-butylpyrazol-4-yl)methylamino]benzoate (PubChem CID 43774429) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 3-[(1-tert-butylpyrazol-4-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1-tert-butylpyrazol-4-yl)methylamino]benzoate
PubChem CID43774429
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Namemethyl 3-[(1-tert-butylpyrazol-4-yl)methylamino]benzoate
SMILESCOC(=O)c1cccc(NCc2cnn(C(C)(C)C)c2)c1
InChIInChI=1S/C16H21N3O2/c1-16(2,3)19-11-12(10-18-19)9-17-14-7-5-6-13(8-14)15(20)21-4/h5-8,10-11,17H,9H2,1-4H3
InChIKeyBRQJQESINZHQGC-UHFFFAOYSA-N
XLogP3.04
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(pyrimidin-5-ylmethylamino)benzoate
CID 62758580
4-[(1-tert-butylpyrazol-4-yl)methylamino]benzoic acid
CID 43774375
methyl 3-[(4-ethoxyphenyl)methylamino]benzoate
CID 43217515
methyl 3-[[3,5-bis(prop-2-enyl)phenyl]methylamino]benzoate
CID 135233265
methyl 3-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzoate
CID 78823596
N,N-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]benzamide
CID 43725385
methyl 3-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoate
CID 107685353
methyl 3-[(5-hydroxy-2-pyridinyl)methylamino]benzoate
CID 79775423
methyl 3-[(3-ethylimidazol-4-yl)methylamino]benzoate
CID 66133977
N-[(1-tert-butylpyrazol-4-yl)methyl]-3-(5-methyltetrazol-1-yl)aniline
CID 78887873
methyl 2-[(1-tert-butylpyrazol-4-yl)methylamino]-2-methylpropanoate
CID 43787222
N-[(1-tert-butylpyrazol-4-yl)methyl]-4-chloroaniline
CID 43762334

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-tert-butylpyrazol-4-yl)methylamino]benzoate?
The IUPAC name of methyl 3-[(1-tert-butylpyrazol-4-yl)methylamino]benzoate (CID 43774429) is methyl 3-[(1-tert-butylpyrazol-4-yl)methylamino]benzoate.
What is the SMILES notation for methyl 3-[(1-tert-butylpyrazol-4-yl)methylamino]benzoate?
The canonical SMILES for methyl 3-[(1-tert-butylpyrazol-4-yl)methylamino]benzoate is COC(=O)c1cccc(NCc2cnn(C(C)(C)C)c2)c1.
What is the InChIKey of methyl 3-[(1-tert-butylpyrazol-4-yl)methylamino]benzoate?
The InChIKey is BRQJQESINZHQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-16(2,3)19-11-12(10-18-19)9-17-14-7-5-6-13(8-14)15(20)21-4/h5-8,10-11,17H,9H2,1-4H3.
What are the key properties of methyl 3-[(1-tert-butylpyrazol-4-yl)methylamino]benzoate?
methyl 3-[(1-tert-butylpyrazol-4-yl)methylamino]benzoate has a molecular weight of 287.36 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-tert-butylpyrazol-4-yl)methylamino]benzoate is sourced from PubChem (CID 43774429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).