N-[[4-(2-aminoethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide

C16H22N4O — CID 102810942

IUPACN-[[4-(2-aminoethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide
SMILESCCc1nn(C)cc1C(=O)NCc1ccc(CCN)cc1
InChIInChI=1S/C16H22N4O/c1-3-15-14(11-20(2)19-15)16(21)18-10-13-6-4-12(5-7-13)8-9-17/h4-7,11H,3,8-10,17H2,1-2H3,(H,18,21)
InChIKeyMKIVBIYTWAFWPJ-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.41
Rot. Bonds6

About N-[[4-(2-aminoethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide

N-[[4-(2-aminoethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide (PubChem CID 102810942) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is N-[[4-(2-aminoethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-aminoethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide
PubChem CID102810942
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC NameN-[[4-(2-aminoethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide
SMILESCCc1nn(C)cc1C(=O)NCc1ccc(CCN)cc1
InChIInChI=1S/C16H22N4O/c1-3-15-14(11-20(2)19-15)16(21)18-10-13-6-4-12(5-7-13)8-9-17/h4-7,11H,3,8-10,17H2,1-2H3,(H,18,21)
InChIKeyMKIVBIYTWAFWPJ-UHFFFAOYSA-N
XLogP1.41
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-N-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrazole-4-carboxamide
CID 107231636
N-[[3-(bromomethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102811324
N-[[4-(2-aminoethyl)phenyl]methyl]-2,6-dimethylpyridine-3-carboxamide
CID 62830096
4-(aminomethyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]benzamide
CID 115988977
N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102810778
N-(4-aminobutan-2-yl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102809915
N-[[5-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102811106
5-amino-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-fluorobenzamide
CID 115988870
3-ethyl-N-[2-(ethylamino)ethyl]-1-methylpyrazole-4-carboxamide
CID 102810944
N-[(4-carbamothioylphenyl)methyl]-1,3-dimethylpyrazole-4-carboxamide
CID 102801548
3-ethyl-N-(1H-imidazol-2-ylmethyl)-1-methylpyrazole-4-carboxamide
CID 113347486
N-[[1-(aminomethyl)cyclopentyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102811424

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[[4-(2-aminoethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide (CID 102810942) is N-[[4-(2-aminoethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-(2-aminoethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[[4-(2-aminoethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide is CCc1nn(C)cc1C(=O)NCc1ccc(CCN)cc1.
What is the InChIKey of N-[[4-(2-aminoethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide?
The InChIKey is MKIVBIYTWAFWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-3-15-14(11-20(2)19-15)16(21)18-10-13-6-4-12(5-7-13)8-9-17/h4-7,11H,3,8-10,17H2,1-2H3,(H,18,21).
What are the key properties of N-[[4-(2-aminoethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide?
N-[[4-(2-aminoethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide has a molecular weight of 286.38 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-aminoethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 102810942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).