1-(1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine

C16H18N4S — CID 65379955

IUPAC1-(1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
SMILESNCC(NCc1cccs1)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C16H18N4S/c17-9-16(18-11-15-7-4-8-21-15)13-10-19-20(12-13)14-5-2-1-3-6-14/h1-8,10,12,16,18H,9,11,17H2
InChIKeyWONJGFAGKCBSTO-UHFFFAOYSA-N
MW298.42 g/mol
LogP2.72
Rot. Bonds6

About 1-(1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine

1-(1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine (PubChem CID 65379955) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-(1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
PubChem CID65379955
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name1-(1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
SMILESNCC(NCc1cccs1)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C16H18N4S/c17-9-16(18-11-15-7-4-8-21-15)13-10-19-20(12-13)14-5-2-1-3-6-14/h1-8,10,12,16,18H,9,11,17H2
InChIKeyWONJGFAGKCBSTO-UHFFFAOYSA-N
XLogP2.72
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-phenylpyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 61005442
1-(1-phenylpyrazol-4-yl)-3-thiophen-2-ylpropan-1-amine
CID 105150213
1-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 65379558
N-[(1-phenylpyrazol-4-yl)-thiophen-2-ylmethyl]ethanamine
CID 43492518
1-(3-chloro-4-fluorophenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 81146340
N-ethyl-1-(1-phenylpyrazol-4-yl)-2-(1,3-thiazol-2-yl)ethanamine
CID 105169186
1-(4-bromo-3-methylphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 66480167
N-(1,2-oxazol-3-ylmethyl)-1-(1-phenylpyrazol-4-yl)ethanamine
CID 81343580
3,3,3-trifluoro-2-(1-phenylpyrazol-4-yl)propan-1-amine
CID 82534378
1-(5-ethylthiophen-2-yl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 65380761
1-quinolin-6-yl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 65380354
N-(thiophen-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 65379559

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine?
The IUPAC name of 1-(1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine (CID 65379955) is 1-(1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine is NCC(NCc1cccs1)c1cnn(-c2ccccc2)c1.
What is the InChIKey of 1-(1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine?
The InChIKey is WONJGFAGKCBSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c17-9-16(18-11-15-7-4-8-21-15)13-10-19-20(12-13)14-5-2-1-3-6-14/h1-8,10,12,16,18H,9,11,17H2.
What are the key properties of 1-(1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine?
1-(1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine has a molecular weight of 298.42 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 65379955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).